The main property of tripodal ligands is the predictable type of coordination. Homo- and heteroleptic lanthanide complexes with tripodal ligands are a representative class of compounds. However, despite the fact that many of them are paramagnetic their magnetic behavior is poorly understood. This is because their photophysical and catalytic properties have been more attractive. In the present review, we are trying to summarize the available structural information and extremely few data on magnetic properties in order to draw some conclusions about the prospective of tripods using in the design of quantum molecular magnets based on Ln ions. We would like to draw the reader's attention to the fact that despite the consideration of a large part of the currently known lanthanide compounds with tripodal ligands, this review is not exhaustive. However, our goal was to draw the attention of researchers to the fact that a whole niche of air-stable Ln complexes remained outside the attention of magnetochemists and theoreticians.

Homogeneous and heterogeneous chemical reactions in partially ionized magneto-nano-liquid are investigated theoretically using finite element method (FEM). The effects of ions and electrons collisions on the transport of heat and mass are analyzed for both the cases of heterogeneous and homogeneous chemical reactions. The simultaneous effects of dispersion of nanosized particles in partially ionized nano-liquid in the presence of magnetic field are also investigated. Through numerical experiments, it is noted that the temperature of partially ionized nano-liquid increases when electrons collision rate and ion collisions are increased. The transport rate of reacting species decreases when heterogeneous and homogeneous chemical reactions strengths are increased. It is also observed that the effect of electron collisions on the flow in y-direction is the same to that of ion collisions on the flow in y-direction. Homogeneous and heterogeneous chemical reactions have similar effects on concentration of chemically reacting species in qualitative sense. However, in quantitative sense, homogeneous chemical reaction has more significant effect on the concentration reacting species as compared to heterogeneous chemical reaction.

The cornerstone of molecular magnetism is a detailed understanding of the relationship between structure and magnetic behaviour, i.e. the development of magneto-structural correlations. Traditionally, the synthetic chemist approaches this challenge by making multiple compounds that share a similar magnetic core but differ in peripheral ligation. Changes in the ligand framework induce changes in the bond angles and distances around the metal ions which are manifested in changes to magnetic susceptibility and magnetisation data. This approach requires the synthesis of series of different ligands and assumes that the chemical/electronic nature of the ligands and their coordination to the metal, the nature and number of counter ions and how they are positioned in the crystal lattice, and the molecular and crystallographic symmetry have no effect on the measured magnetic properties. In short, the assumption is that everything outwith the magnetic core is innocent, which is a huge oversimplification. The ideal scenario would be to have the same complex available in multiple structural conformations, and this is something that can be achieved through the application of external hydrostatic pressure, correlating structural changes observed through high pressure single crystal X-ray crystallography with changes observed in high pressure magnetometry, in tandem with high pressure inelastic neutron scattering (INS), high pressure electron paramagnetic resonance (EPR) spectroscopy and high pressure absorption/emission/Raman spectroscopy. In this review, which summarises our work in this area over the last 15 years, we show that the application of pressure to molecule-based magnets can (reversibly): (1) lead to changes in bond angles, distances and Jahn-Teller orientations; (2) break and form bonds; (3) induce polymerisation/depolymerisation; (4) enforce multiple phase transitions; (5) instigate piezochromism; (6) change the magnitude and sign of pairwise exchange interactions and magnetic anisotropy and (7) lead to significant increases in magnetic ordering temperatures.

Polyaromatic hydrocarbons (PAHs) are widespread in the interstellar medium (ISM). The abundance and relevance of PAHs call for a clear understanding of their formation mechanisms, which, to date, have not been completely deciphered. Of particular interest is the formation of benzene, the basic building block of PAHs. It has been shown that ionization of neutral clusters can lead to an intra-cluster ionic polymerization process that results in molecular growth. Ab initio molecular dynamics (AIMD) studies in clusters consisting of 3–6 units of acetylene modeling ionization events under ISM conditions have shown maximum aggregation of three acetylene molecules forming bonded C6H6+ species: the larger the number of acetylene molecules, the higher the production of C6H6+. These results lead to the question of whether clusters bigger than those studied thus far promote aggregation beyond three acetylene units, and whether larger clusters can result in higher C6H6+ production. In this study, we report results from AIMD simulations modeling the ionization of 10 and 20 acetylene clusters. The simulations show aggregation of up to four acetylene units producing bonded C8H8+. Interestingly, C8H8+ bicyclic species were identified, setting precedent for their astrochemical identification. Comparable reactivity rates were shown with 10 and 20 acetylene clusters.

Single-molecule magnets (SMMs) have garnered significant interest in the field of molecular magnetism due to their unique magnetic properties at the nanoscale. These molecular systems exhibit magnetisation behaviour reminiscent of conventional bulk magnets but with distinct advantages such as size-dependent properties and potential applications in quantum computing and high-density data storage. However, challenges remain in harnessing their properties for practical applications, including their susceptibility to degradation and limited control over their assembly and organisation.

Comparing to males, females require much more morphine to produce comparable levels of analgesia, suggesting a difference in the endogenous hyperalgesia and analgesia modulation between sexes. Aside from hormones, emerging evidence suggests sex-differential intrinsic neural regulation of pain generation and maintenance. According to the International Association for the Study of Pain (IASP) and American College of Gastroenterology (ACG), up to 25 % of the population having visceral pain at any one time, and in the United States 10-15 percent of adults suffering from irritable bowel syndrome (IBS). Here we analyzed literatures on clinical reports of sex differences in visceral pain focusing on IBS, other form of bowel dysfunction and comorbidities, and summarized animal models that provided means to investigate the underlying molecular mechanisms in sexual dimorphism of visceral pain. Neurons and nonneuronal cells (glia and immune cells) in the peripheral and central nervous systems all contribute to sex-dependent nociception and nociplasticity in the painful signal processing. Emotion is another factor in pain perception and appears to have sexual dimorphism.

Long-read single-molecule sequencing has revolutionized de novo genome assembly and enabled the automated reconstruction of reference-quality genomes. It also has been widely used to study structural variants, phase haplotypes and more. Here, we introduce the assembler— SMARTdenovo, which is an SMS assembler that follows the overlap-layout-consensus (OLC) paradigm. SMARTdenovo (RRID: SCR_017622) was designed to be a fast assembler that did not require highly accurate raw reads for error correction, unlike other, contemporaneous SMS assemblers. It has performed well for evaluating congeneric assemblers and has been successful for a variety of assembly projects. It is compatible with Canu for assembling high-quality genomes, and several of the assembly strategies in this program have been incorporated into subsequent popular assemblers. The assembler has been in use since 2015, and here we provide information on the development of SMARTdenovo and how to implement its algorithms into current projects.

Tough and antimicrobial dual-crosslinked poly((trimethylamino)ethyl methacrylate chloride)-phytic acid hydrogel (pTMAEMA-PA) has been synthesized by adding chemical crosslinker and docking physical crosslinker of multivalent phytic acid into a cationic polyelectrolyte network. By increasing the loading concentration of PA, the tough hydrogel exhibits compressive stress of >1 MPa, along with high elasticity and fatigue-resistant properties. The enhanced mechanical properties of pTMAEMA-PA were stem from multivalent ion effect of PA via the formation of ion bridges within polyelectrolytes. In addition, a comparative study for a series of pTMAEMA-counterion complexes was conducted to elaborate the relationship between swelling ratio and mechanical strength. The study also revealed secondary factors, such as ion valency, ion specificity and hydrogen bond formation, holding crucial roles in tuning mechanical properties of the polyelectrolyte hydrogel. Furthermore, in bacteria attachment and disk diffusion tests, pTMAEMA-PA exhibits superior fouling resistance and antibacterial capability. The results reflect the fact that PA enables chelating strongly with divalent metal ions, hence, disrupting the outer membrane of bacteria, as well as dysfunction of organelles, DNA and protein. Overall, the work demonstrated a novel strategy for preparation of tough polyelectrolyte with antibacterial capability via docking PA to open up the potential use of PA in medical application.

It is shown by numerical modelling that anisotropic diffusion can compensate and even overcome diffusion broadening - the main limiting factor of devices working at atmospheric pressure. The thickness of ion clouds coming out of the ionisation chamber is reduced ~ 1000 times in the ADMA inlet increasing the resolution. This finding has a great potential that enables construction of a device with resolution close to that of currently available desktop ion separation devices – high pressure mass spectrometers, but with much lower cost of manufacture and with smaller dimensions. Comprehensive numerical modelling along with mathematical analysis of physical concepts enables reduction of the footprint and manufacturing costs. Modelling determined that the resolving power (RP) potential of the ADMA is greater than the RP of currently available on the market devices for the airport security market. The ADMA technology enables very fast detection of threats; at least 100 times faster than currently used in Ion Mobility Spectrometers (IMS). This potentially allows an increase in passenger throughput in airports.

Yellow fever (YF) is a pansystemic disease caused by the yellow fever virus (YFV), the prototype species of the family Flaviviridae and genus Flavivirus, and has a highly complex host-pathogen relationship, in which endothelial dysfunction reflects viral disease tropism. In this study, the in situ endothelial response was evaluated. Liver tissue samples were collected from 21 YFV-positive patients who died due to the disease and five flavivirus-negative controls who died of other causes and whose hepatic parenchyma architecture was preserved. Immunohistochemical analysis of tissues in the hepatic parenchyma of YF cases showed significantly higher expression of E-selectin, P-selectin, intercellular adhesion molecule-1, vascular cell adhesion molecule-1, and very late antigen-4 in YFV-positive cases than in flavivirus-negative controls. These results indicate that endothelium activation aggravates the inflammatory response by inducing the expression of adhesion molecules that contribute to the rolling, recruitment, migration, and construction of the inflammatory process in the hepatic parenchyma in fatal YF cases.

A growing body of research aims at solving what is often referred to as the stimulus-percept problem in olfactory perception. Although computational efforts have made it possible to predict perceptual impressions from the physicochemical space of odors, studies with large psychophysical data sets from non-experts remain scarce. Following previous approaches, we developed a physicochemical odor space using 4,094 molecular descriptors of 1,389 odor molecules. For 20 of these odors, we examined associations with perceived pleasantness, intensity, odor quality and detection threshold, obtained from a dataset of 2,000 naïve participants. Our results show significant differences in perceptual ratings, and we were able to replicate previous findings on the association between perceptual ratings and the first dimensions of the physicochemical odor space. However, the present analyses also revealed striking interindividual variations in perceived pleasantness and intensity. Additionally, interactions between pleasantness, intensity, and olfactory and trigeminal qualitative dimensions were found. Our results support previous findings on the relation between structure and perception on the group level in our sample of non-expert raters. Nevertheless, human olfactory perception is no analytic process of molecule detection alone. Therefore, to gain an understanding of stimulus-percept relationship in the individual, future studies should shift towards a more holistic view that takes into account the influences of context, experience and other interpersonal characteristics.

Single particle tracking (SPT) is a powerful class of methods for studying the dynamics of biomolecules inside living cells. The techniques reveal the trajectories of individual particles, with a resolution well below the diffraction limit of light, and from them the parameters defining the motion model, such as diffusion coefficients and confinement lengths. Most existing algorithms assume these parameters are constant throughout an experiment. However, it has been demonstrated that they often vary with time as the tracked particles move through different regions in the cell or as conditions inside the cell change in response to stimuli. In this work, we propose an estimation algorithm to determine time-varying parameters of systems that discretely switch between different linear models of motion with Gaussian noise statistics, covering dynamics such as diffusion, directed motion, and Ornstein-Uhlenbeck dynamics. Our algorithm consists of three stages. In the first stage, we use a sliding window approach, combined with Expectation Maximization (EM) to determine maximum likelihood estimates of the parameters as a function of time. These results are only used to roughly estimate the number of model switches that occur in the data to guide the selection of algorithm parameters in the second stage. In the second stage, we use change detection (CD) techniques to identify where the models switch, taking advantage of the off-line nature of the analysis of SPT data to create non-causal algorithms with better precision than a purely causal approach. Finally, we apply EM to each set of data between the change points to determine final parameter estimates. We demonstrate our approach using experimental data generated in the lab under controlled conditions.

In this work we demonstrate the proof-of-concept of real-time discrimination between patches of serine or isoleucine monomers in the primary structure of custom-engineered, macro-dipole-like peptides, at uni-molecular level. We employed single-molecule recordings to examine the ionic current through the α-hemolysin (α-HL) nanopore, when hydrophilic serine or hydrophobic isoleucine residues, flanked by segments of oppositely charged arginine and glutamic amino acids functioning as a voltage-dependent ‘molecular brake’ on the peptide, were driven at controllable rates across the nanopore. The observed differences in the ionic currents blockades through the nanopore, visible at time resolutions corresponding to peptide threading through the α-HL’s constriction region, was explained by a simple model of the volumes of electrolyte excluded by either amino acid species, as groups of three serine or isoleucine monomers transiently occupy the α-HL. To provide insights into the conditions ensuring optimal throughput of peptide readout through the nanopore, we probed the sidedness-dependence of peptide association to and dissociation from the electrically and geometrically asymmetric α-HL.

An experimental platform for laser-driven ion (sub-MeV) acceleration and potential applications was recently commissioned at the HiLASE laser facility. The auxiliary beam of the Bivoj laser system operating at GW peak power (~10 J in 5-10 ns) and 1-10 Hz repetition rate enabled a sta-ble production of high-current ion beams of multiple species (Al, Ti, Fe, Si, Cu, Sn). The pro-duced laser-plasma ion sources were fully characterized against the laser intensity on target (1013-1015 W/cm2) by varying the laser energy, focal spot size, and pulse duration. This al-lowed to provide accurate scaling laws of the maximum ion energy for the different target ma-terials investigated. Such experimental scaling laws are presented for the first time in the inves-tigated laser intensity range and for ns-class laser pulses, and allow to provide a qualitative in-terpretation of the laser-plasma interaction underpinning physics, thus to tune the main features of the accelerated ion beams (energy, temperature, and current). Such a detailed study was facil-itated by the large amount of data acquired at high repetition rate (1-10 Hz) provided by the Bivoj laser system. The versatility and tuneability of such high-repetition-rate laser-plasma ion sources are of po-tential interest for multidisciplinary user applications.

A model for the simulation of ion beam extraction from an electron cyclotron resonance ion source is proposed. It is based on the simple fact that charged particles follow magnetic field lines. Therefore magnetic field lines are used to generate initial conditions for ray-tracing. This model reproduces in simulation experimentally obtained results. The importance of correlations in phase-space caused by the magnetic field is shown in simulation. This model also describes the physics of space-charge and its compensation in the extracted (fast) ion beam by low energy electrons. Simulation provides the possibility to test theoretical assumptions, as well as to optimize technical designs.

Small molecule kinase inhibitors (SMKIs) are one of the heightened concerns in the field of drug research and development. There are seventy-nine (up to July 2023) small molecule kinase inhibitors have been approved by FDA and hundreds kinase inhibitors candidates in clinical trials, which shed light on the treatment of some major diseases. As an important strategy of drug design, computer-aided drug design (CADD) plays an indispensable role in the discovery of SMKIs. CADD methods, such as docking, molecular dynamic, pharmacophore have been applied to the design and optimization of small molecule kinase inhibitors. In the review, we provide an overview of recent advances in CADD and SMKIs; and the application of CADD for discovery of SMKIs.

The poor water-solubility and instability of Ru(II) carbonyl complex hamper the therapeutic application as CO releasing materials (CO-RMs). To enhance the hydrophilicity and bio-utility of CO, a robust Ru(I) carbonyl sawhorse skeleton were grafted with water-soluble PEGlyated sidearms. Twelve PEGlyted sawhorse Ru2(CO)4 complexes were prepared with satisfactory yields and characterized by IR and 1H- and 13C- NMR. X-ray diffraction analysis of CO-RM 8, 13 and 14 revealed the featured diruthenium sawhorse skeleton and PEGylated axial ligands. The flask-shaking method measures the hydrophilicity of CO-RMs, indicating that both bridging carboxylate ligand and PEGlyated axial ligands regulate the hydrophilicity of these CO-RMs. Under photolysis conditions, CO-RM 4-13 sustainable released therapeutic amounts of CO in myoglobin assay. The correlation of the CO release kinetics and hydrophilicity of CO-RMs demonstrated that the more hydrophilic CO-RM released CO faster. The biological test found the low cytotoxic CO-RM 4 showed a specific anticancer activity toward HT-29 tumour cells.

Microfluidic devices have been extensively investigated in recent years in fields including ligand-binding analysis, chromatographic separation, molecular dynamics, and DNA sequencing. To prolong the observation of a single molecule in aqueous buffer, the solution in a sub-micron scale channel is driven by the electric field and reversed after a fixed delay following each passage, so that the molecule passes back and forth through the laser focus and the time before irreversible photobleaching is extended. However, this practice requires complex chemical treatment to the inner surface of the channel to prevent unexpected sticking to the surface and the confined space renders features, such as a higher viscosity and lower dielectric constant, which slow the Brownian motion of the molecule compared to the bulk liquid. In this paper, we have fixed a capillary microchannel with an inner diameter of 2 microns on top of a piezo stage to recycle the molecule and collected the fluorescence by a confocal microscope. The passing times of the molecule through the laser focus are calculated by a real-time control system based on an FPGA and the commands of translation are given to the piezo stage through a feedback algorithm. We have achieved a maximum number of recycles of more than 200 and developed a maximum-likelihood estimation of the diffusivity of the molecule, which attains results of the same magnitude as previous reports. This technique simplifies the overall procedure of the single-molecule recycling and could be useful for the ligand-binding studies of biomolecules.

Aminoacyl-tRNA synthetases (ARSs) are essential enzymes for translating amino acids for protein synthesis. Their function in pathogen-derived infectious diseases has been well established, which has led to development of small molecule therapeutics. The applicability of ARS inhibitors for other human diseases such as fibrosis has recently been explored in the clinical setting. There are active studies to find small molecule therapeutics for cancers. Studies on central nervous system (CNS) disorders are burgeoning as well. In this regard, we present a concise analysis of the recent development of ARS inhibitors based on small molecules from the discovery research stage to clinical studies as well as a recent patent analysis from the medicinal chemistry point of view.

HIV-1 assembly is a complex mechanism taking place at the plasma membrane of the host cell. It requires nice spatial and temporal coordination to end up with a full immature virus. Researchers have extensively studied HIV-1 assembly molecular mechanism during the past decades, in order to dissect the respective roles of viral proteins, viral genome and host cell factors. Nevertheless, the time course of the process has been observed in living cells only a decade ago. The very recent revolution of optical microscopy, combining high speed and high spatial resolution now permit to study assemblies and their consequences at the single molecule level within (living) cells. In this review, after a short description of these new approaches, we will show how HIV-1 assembly in cells has been revisited using these advanced super resolution microscopy techniques and how much it could make a bridge in studying assembly from the single molecule to the host cell.

Li3FeN2 material was synthesized by two-step solid-state method from Li3N (adiabatic camera) and FeN2 (tube furnace) powders. Phase investigation of Li3N, FeN2 and Li3FeN2 were carried out. Discharge capacity of Li3FeN2 is 343 mAh g-1, that is about 44.7% of theoretic capacity. The molar heat capacity of Li3FeN2 at constant pressure in the temperature range 298-900 K should be calculated as Cp,m = 77,831 + 0,130 × T – 6,289 × T-2, where T is absolute temperature, . Thermodynamic characteristics of Li3FeN2 were determined as next: entropy S0298 = 116.2 J mol-1 K-1, molar enthalpy of dissolution ΔdHLFN = ˗ 206,537 ± 2,8 kJ mol−1, the standard enthalpy of formation ΔfH0 = ˗ 291.331 ± 5.7 kJ mol−1, entropy S0298 = 113.2 J mol-1 K-1 (Neumann-Kopp rule) and 116.2 J mol-1 K-1 (W.Herz rule), the standard Gibbs free energy of formation ∆f G0298 = ˗276,7 kJ mol-1.

Accurate prediction of the membrane potential by membrane theory is possible on the basis that the plasma membrane is selectively permeable to ions and that permeability determines the characteristics of the membrane potential. However, an experimental and artificial cell system with an impermeable membrane serving as a model plasma membrane has a non-zero membrane potential, and this potential generated across the membrane is somehow consistent with the potential characteristics predicted by the membrane theory, despite the impermeability of the membrane to ions. A long-forgotten theory, called the association-induction hypothesis (AIH), has emerged as a more plausible mechanism for generating the membrane potential than the membrane theory to explain this unexpected behavior. The AIH asserts that ion-selective membrane permeability is not necessary for the generation of the membrane potential, which is contrary to the membrane theory. Although such an idea is not easy to accept, the experimental results clearly suggest the correctness of the AIH.

With a longer-term goal of addressing the comparative behavior of the aqueous halides F$^-$, Cl$^-$, Br$^-$, and I$^-$ on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for those anions. We confirm that energetically optimal $(\mathrm{H_2O})_n\mathrm{X}$ clusters, with X = Cl$^-$, Br$^-$, and I$^-$, exhibit \emph{surface} hydration structures. Computed free energies based on optimized surface hydration structures utilizing a harmonic approximation, typically (but not always) disagree with experimental free energies. To remedy the harmonic approximation, we utilize single-point electronic structure calculations on cluster geometries sampled from an AIMD (\emph{ab initio} molecular dynamics) simulation stream. This \emph{rough-landscape} procedure is broadly satisfactory and suggests unfavorable ligand crowding as the physical effect corrected. Nevertheless, this procedure can break down when $n \gtrsim 4$, with the characteristic discrepancy resulting from a relaxed definition of clustering in the identification of $(\mathrm{H_2O})_n\mathrm{X}$ clusters, including ramified structures natural in \emph{physical cluster theories.} With ramified structures, the central equation for the present rough-landscape approach can acquire some inconsistency. Extension of these physical cluster theories in the direction of QCT should remedy that issue, and should be the next step in this research direction.

A novel concept of ion separation Anisotropic Diffusion Mobility Analyser (ADMA) with Individual Ion Counter (IIC) was shown by numerical modelling to be able to separate ions with high resolution and ultra-high sensitivity. An ADMA-IIC device has been developed and tested at sheath flow rates below 40 l/min with a number of chemicals relevant to airport security and military applications. The resolving power of the ADMA was observed to be in the range of 40 to 80. These data were close to the resolution obtained in numerical modelling predictions. It is greater than or comparable with the RP of currently available on-the-market devices for airport security and other applications. It was also confirmed that the ADMA technology enables very fast detection of analytes, at least 100 times faster than ion mobility spectrometers. It was shown that Brownian diffusion can be controlled and even overpowered by generating highly anisotropic diffusion in the ADMA device. The ultimate sensitivity of single-ion detection below the ppq range has been demonstrated.

Quantum leaps advances in the single-molecule investigative science have been made possible over the past decades through the implication of nanopores, as versatile components on dedicated biosensors. Here, we employed the nanopore-tweezing technique to capture amino acid-functionalized, peptide-nucleic acids (PNA) with -hemolysin-based nanopores, and correlate the ensuing stochastic fluctuations of the ionic current through the nanopore with the composition and order of bases in the PNAs primary structure. We demonstrate that while the system enables detection of distinct bases on homopolymeric PNA or triplet bases on heteropolymeric strands, it also reveals rich insights into the conformational dynamics of the entrapped PNA within the nanopore, relevant for perfecting the recognition capability single-molecule sequencing.

The microspheres constituted by proteinoids synthesized from Fox’s simulation experiments. They had peptide bond structure and weak catalysis, as well as proliferated themselves. Such microspheres were believed the models for primitive life. Due to lack of metabolism and self-reproduction, the microspheres could not meet requirements of life. Thus, how microspheres could evolved into primitive life remain unsolved mysteries. The microspheres were supposed a dissipative structure and the processes of absorption and hydrolysis could be balanced to maintain their stability by consuming proteinoid. Proteinoid molecules differed in their life spans, which were mainly determined by their multi-space structures. Consequently, molecule selection and retention could occur spontaneously in microspheres and lead to a more organized and stabilized structure of the whole microsphere with time through dissipative process. More complex chain network of chemical reactions could happen in microspheres because the proteinoid with complex, ordered multi-space structure and relatively high catalytic activity would retain. In such microspheres, nucleotides could produce and further aggregate into RNA. The synthesis of real proteins could take place with RNA as the template catalyzed by proteinoids or RNA inside microspheres. When template-based protein molecules replaced the proteinoid inside the microspheres, a protein-based self-catalyzed network of chemical reactions could take place. It is plausible if Fox’s proteinoids microspheres is to dawn on a dissipative structure, then molecule selection could occur spontaneously by “dissipative” proteinoids, and the microspheres would acquire catalytic activity due to preserved the proteinoid with a large molecular weight and relatively complex and ordered multi-space structure, and relatively high catalytic activity. Thus the microspheres would spontaneously go to self-organizing, and evolve into primitive life.

The rationalization of single molecule magnets’ (SMMs) magnetic properties by quantum mechanical approaches represents a major task in the field of the Molecular Magnetism. The fundamental interpretative key of molecular magnetism is the phenomenological Spin Hamiltonian and the understanding of the role of its different terms by electronic structure calculations is expected to steer the rational design of new and more performing SMMs. This paper deals with the ab initio calculation of isotropic and anisotropic exchange contributions in the Fe(III) dimer [Fe₂(OCH₃)₂(dbm)₄]. This system represents the building block of one of the most studied Single Molecule Magnets ([Fe₄RC(CH₂O)₃)₂(dpm)₆] where R can be an aliphatic chain or a phenyl group just to name the most common functionalization groups) and its relatively reduced size allows the use of a high computational level of theory. Calculations were performed using CASSCF and NEVPT2 approaches on the X-ray geometry as assessment of the computational protocol, which has then be used to evinced the importance of the outer coordination shell nature through organic ligand modelization. Magneto-structural correlations as function of internal degrees of freedom for isotropic and anisotropic exchange contributions are also presented, outlining for the first time the extremely rapidly changing nature of the anisotropic exchange coupling.

Strained layer superlattice (SLS) material system is being considered for large format, small-pitch and low-cost focal plane arrays for different applications. To address difficulties associated to focal plane arrays fabrication arising from mesa-isolation etching or complex surface treatment/ passivation process, planar structures have been considered. In this work, the recent progress on planar SLS photodetector using ion-implantation for device isolation is presented. The devices are presented here are nBn and pBn heterostructure InAs/InAsSb SLS photodetector, where Zn and Si were chosen as the ion implants, respectively. The electrical and optical performance of the devices were compared along with comparison with mesa-etched device, to give deeper view of the device performance.

Li₇La₃Zr₂O₁₂Solid-state reaction was used for Li₇La₃Zr₂O₁₂ material synthesis from Li₂CO₃, La₂O₃ and ZrO₂ powders. Phase investigation by XRD, SEM and EDS methods of Li₇La₃Zr₂O₁₂ were carried out. The molar heat capacity of Li₇La₃Zr₂O₁₂ at constant pressure in the temperature range 298-800 K should be calculated as Cp,m = 518.135+0.599 × T - 8.339 × T−2, where T is absolute temperature, . Thermodynamic characteristics of Li₇La₃Zr₂O₁₂ were determined as next: entropy S0298 = 362.3 J mol-1 K-1, molar enthalpy of dissolution ΔdHLlZO = ˗ 1471.73 ± 29.39 kJ mol−1, the standard enthalpy of formation from elements ΔfH0 = ˗ 9327.65 ± 7.9 kJ mol−1, the standard Gibbs free energy of formation ∆f G0298 = ˗9435.6 kJ mol-1.

An electrochemical sensing platinum nanoparticle in the tantalum electrode is provided by means of an Ion Beam Sputtering Deposition (IBSD). The electrode was made with a Pt solution, sputtered simultaneously with hydrochloric acid corrosion on tantalum substrate. In the study of heavy metal ions, for example, the platinum nanoparticle electrodes as prepared were used Square wavelength voltammetry (OSWV) Hg²⁺, Cu²⁺ and Ag²⁺. The porous electrodes were observed in a broader range by the Pt nanostructure electrode for heavy metal ions. Furthermore, the susceptibility to detection has been shown to be saturated as the thickness of the layer electrode exceeded 50 nm. For Hg²⁺ 0,003-1 M, for Cu²⁺ 0,005-3 M and for Ag²⁺ the linear detection scale is 0,009-4 M. There has also been good reusability and repeatability. In addition, a scan electron microscope (SEM) used to study platinum electrode forming process and nanostructure. This electrode will have interesting applications in sensing systems.

Today, contamination from heavy metals in the atmosphere is a global concern. Efficient detection techniques are therefore necessary if heavy metal exposure levels in different media are to be determined. The voltammetry method for in situ detection of heavy metal ions is a very sensitive electrochemical method. This thesis explores emerging developments in electrode alteration, materials production and experimental optimization. An electrochemical sensing platinum nanoparticle in the tantalum electrode is provided by means of an Ion Beam Sputtering Deposition (IBSD). The electrode was made with a Pt solution, sputtered simultaneously with hydrochloric acid corrosion on tantalum substrate. In the study of heavy metal ions, for example, the platinum nanoparticle electrodes as prepared were used Square wavelength voltammetry (OSWV) Hg²⁺, Cu²⁺ and Ag²⁺. The porous electrodes were observed in a broader range by the Pt nanostructure electrode for heavy metal ions. Furthermore, the susceptibility to detection has been shown to be saturated as the thickness of the layer electrode exceeded 50 nm. For Hg²⁺ 0,003-1 M, for Cu²⁺ 0,005-3 M and for Ag²⁺ the linear detection scale is 0,009-4 M. There has also been good reusability and repeatability. In addition, a scan electron microscope (SEM) used to study platinum electrode forming process and nanostructure. This electrode will have interesting applications in sensing systems.

The beta-galactoside-binding mammalian lectin galectin-1 can bind, via its carbohydrate recognition domain (CRD), various cell surface glycoproteins and has been implicated in a range of cancers. As a consequence of binding to sugar residues on cell surface receptors it has been shown to have a pleiotropic effect across many cell types and mechanisms resulting in immune system modulation and cancer progression. As a result, it has started to become a therapeutic target for both small and large molecules. In previous studies, we have used fluorescence polarisation (FP) assays to determine KD values to screen and triage small molecule glycomimetics that bind to the galectin-1 CRD. In this study surface plasmon resonance (SPR) was used to compare human and mouse galectin-1 affinity measures with FP as SPR has not been applied for compound screening against this galectin. Binding affinities for a selection of mono- and di-saccharides covering a 1,000-fold range correlated well between FP and SPR assay formats for both human and mouse galectin-1. It was shown that slower dissociation drove the increased affinity at human galectin-1 whilst faster association was responsible for the effects at mouse galectin-1. This study demonstrates that SPR is a sound alternative to FP for early drug discovery screening and determining affinity estimates. Consequently, it also allows association and dissociation constants to be measured in a high throughput manner for small molecule galectin-1 inhibitors.

Advanced glycation end products (AGEs) play a significant role in the aging processes, further regarding as a hallmark of aging. Despite the importance, a lack of monitoring tools has hampered the study of relationship between AGEs and aging. Here, we firstly report a novel AGEs-selective probe, AGO. AGO presented its ability to detect AGEs more sensitively than a conventional approach of measuring autofluorescence from AGEs. In addition, we confirmed that AGO can detect AGEs depending on kinetics, reflecting by a preference to ribose-derived AGEs. Finally, AGO revealed its competence to visualize glycation products in glycation mimicking model, made by collagen framework. We believe that this study will enrich molecular toolboxes to understand physiological processes of AGEs during aging processes.

The glycosaminoglycan, heparan sulphate (HS), orchestrates many developmental processes. Yet its biological role has not yet fully been elucidated. Small molecule chemical inhibitors can be used to perturb HS function and these compounds pro-vide cheap alternatives to genetic manipulation methods. However, existing chemical inhibition methods for HS also interfere with chondroitin sulphate (CS), complicating data interpretation of HS function. Herein, a simple method for the selective inhibition of HS biosynthesis is described. Using endogenous metabolic sugar pathways, Ac4GalNAz produces UDP-GlcNAz, which can target HS synthesis. Cell treatment with Ac4GalNAz resulted in defective chain elongation of the polymer and decreased HS expression. Conversely, no adverse effect on CS production was observed. The inhibition was transient and dose-dependent, affording rescue of HS expression after removal of the unnatural azido sugar. The utility of inhibition is demonstrated in cell culture and in whole or-ganisms, demonstrating that this small molecule can be used as a tool for HS inhibition in biological systems.

Numerous studies have firmly established the role of ion channels in essentially all basic cellular functions. Apart from their role in ion transport, they can form macromolecular complexes with adhesion proteins, and signaling molecules. Ion channels are not only responsible for cellular electrogenesis and excitability, but they also regulate the necessary conditions for tissue homeostasis, such as differentiation, proliferation and apoptosis. Although cancer is not officially classified as a channelopathy, it has been increasingly recognized that ion channel aberrations play an important role in virtually all cancer types. Ion channels can exert pro-tumorigenic activities due to genetic or epigenetic alterations, or as a response to molecular signals, such as growth factors, hormones, etc. Prostate cancer is the second leading cause of cancer-related death in men in the United States. Increasing evidence suggests that ion channels and pumps play a critical role in the regulation of prostate cancer cell proliferation, apoptosis evasion, migration, epithelial-to-mesenchymal transition and angiogenesis. There is also evidence suggesting that ion channels might play a role in treatment failure in prostate cancer. Hence, they represent promising targets for diagnosis, staging and treatment. Here, the role of major types of ion channels involved in the development and progression of prostate cancer were reviewed. Identifying the underlying molecular mechanisms of the pro-tumorigenic effects of ion channels, may potentially inform the development of novel therapeutic strategies to counter this malignancy.

We utilize known exact analytic solutions of perfect fluid hydrodynamics to analytically calculate the polarization of baryons produced in heavy ion collisions. Assuming local thermodynamical equilibrium also for spin degrees of freedom, baryons get a net polarization at their formation (freeze-out). This polarization depends on the time evolution of the Quark-Gluon Plasma (QGP), which can be described as an almost perfect fluid. By using exact analytic solutions, we thus can analyze the necessity of rotation (and vorticity) for non-zero net polarization. In this paper we give the first analytical calculations for the polarization four-vector. We use two hydrodynamical solutions; one is the spherically symmetric Hubble flow (a somewhat oversimplified model, to demonstrate the methodology). The other solution which we use is a somewhat more involved one that corresponds to a rotating and accelerating expansion, and is thus well suited to investigate some main features of the time evolution of the QGP created in peripheral heavy-ion collisions (although there are still many numerous features of a real collision geometry that are beyond the reach of this simple model). Finally we illustrate and discuss our results on the polarization.

Soluble cell adhesion molecules (sCAMs) are secreted ectodomain fragments of surface adhesion molecules, ICAM1 and VCAM1. sCAMs have diverse immune functions beyond their primary function, impacting immune cell recruitment and activation. Elevated sVCAM1 levels have been associated with poor cardiovascular disease (CVD) outcomes, supporting its role as a potential diagnostic marker and therapeutic target. Inhibiting sVCAM1 release or interaction with immune cells could offer cardioprotection in conditions such as diabetes. Membrane bound surface adhesion molecules are widely expressed in a wide variety of cell types with higher expression in endothelial cells (ECs), but the source of sCAMs in the circulation is not clear. Hypothesizing that endothelial cells (ECs) could be a potential source of sCAMs, this study investigated whether dysfunctional EC signaling mechanisms during diabetes cause VCAM1 ectodomain shedding. Our results from samples from a inducible diabetic mouse model revealed increased sVCAM1 plasma levels in diabetes. Protein analysis indicated upregulated VCAM1 expression and metalloproteases ADAM10 and ADAM17 in diabetic ECs. ADAMs are known for proteolytic cleavage of adhesion molecules, contributing to inflammation. GSK3β, implicated in EC VCAM1 expression, was found to be activated in diabetic ECs. GSK3β overexpression in control ECs increased ADAM10/17 and VCAM1. A GSK3β inhibitor reduced active GSK3β and VCAM1 ectodomain shedding. These findings suggest that diabetic ECs with elevated GSK3β activity led to VCAM1 upregulation and ADAM10/17-mediated sVCAM1 shedding. This mechanism underscores the potential therapeutic role of GSK3β inhibition in reducing the levels of circulating sVCAM1. The complex roles of sCAMs extend well beyond CVD. Thus, unraveling the intricate involvement of sCAMs in the initiation and progression of vascular disease particularly in diabetes, holds significant therapeutic potential.

Plant roots host various microorganisms around and inside their roots, known as the root microbiome. To become healthy and productive, plants should keep under surveillance niches around the roots to recognize disease-causing microbes and similarly exploit the services of beneficial microorganisms in nutrient acquisition, stress mitigation and growth promotion. Here we presented the communication strategies between plant roots and root-associated microbes in improving plant growth and yield. Understanding how plant root and root-associated microbes communicate is vital in designing ecofriendly strategies for targeted disease suppression and improved plant growth that will help in sustainable agriculture.

Single-Molecule Magnets (SMMs) have attracted much interest because of their spin properties and potential technological applications. Besides, a great effort has been devoted to their functionalization, which is made with functional groups convenient to connect suitable SMMs to junction devices or to perform their grafting on surfaces of different substrates. We have synthesized and characterized two lipoic acid-functionalized and oxime-based MnIII compounds, of formula [Mn6(μ3-O)2(H2N-sao)6(lip)2(MeOH)6][Mn6(μ3-O)2(H2N-sao)6(cnph)2(MeOH)6]}·10MeOH (1) and [Mn6(μ3-O)2(H2N-sao)6(lip)2(EtOH)6]·EtOH·2H2O (2) [H2N-saoH2 = salicylamidoxime, lip = lipoate anion, cnph = 2-cyanophenolate anion]. 1 crystallizes in the triclinic system with space group Pī and 2 crystallizes in the monoclinic system with space group C2/c. In their crystal packing, adjacent Mn6 complexes are connected through non-coordinating solvent molecules, which are H-bonded to N atoms of –NH2 groups of salicylamidoxime ligand. In addition, Hirshfeld surfaces of 1 and 2 were calculated to study the variety of intermolecular interactions and different level of importance that take place in their crystal lattice, this type of computed study being the first time performed on Mn6 molecules. The study of the magnetic properties of 1 and 2 through dc magnetic susceptibility measurements reveals the coexistence of ferro- and antiferromagnetic exchange couplings between the Mn(III) metal ions in both compounds, the latter being the predominant magnetic interaction. A ground state spin value of S = 4 was obtained through isotropic simulations of the experimental magnetic susceptibility data for both 1 and 2. Ac magnetic susceptibility measurements show the occurrence of slow relaxation of the magnetization in 1 and 2, which indicate that SMM behavior take place in both compounds.

Resolving small molecule mixtures by nuclear magnetic resonance (NMR) spectroscopy has been of great interest for a long time for its precision, reproducibility and efficiency. However, spectral analyses for such mixtures are often highly challenging due to overlapping resonance lines and limited chemical shift windows. The existing experimental and theoretical methods to produce shift NMR spectra in dealing with the problem have limited applicability owing to sensitivity issues, inconsistency and / or requirement of prior knowledge. Recently, we have resolved the problem by decoupling multiplet structures in NMR spectra by the wavelet packet transform (WPT) technique. In this work, we developed a scheme for deploying the method in generating highly resolved WPT NMR spectra and predicting the composition of the corresponding molecular mixtures from their 1H NMR spectra in an automated fashion. The four-step spectral analysis scheme consists of calculating WPT spectrum, peak matching with a WPT shift NMR library, followed by two optimization steps in producing the predicted molecular composition of a mixture. The robustness of the method was tested on an augmented dataset of 1000 molecular mixtures, each containing 3 to 7 molecules. The method successfully predicted the constituent molecules with a median true positive rate of 1.0 against the varying compositions, while a median false positive rate of 0.04 was obtained. The approach can be scaled easily for much larger datasets.

Ramsey theory influences the dynamics of mechanical systems, which may be described as abstract complete graphs. We address a mechanical system which is completely interconnected with the two kinds of ideal Hookean springs. The suggested system mechanically corresponds to the cyclic molecules, in which functional groups are interconnected with two kinds of chemical bonds, represented mechanically with two springs k1 and k2. In this paper, we consider a Cyclic system (molecule) built of six equal masses m and two kinds of springs. We pose the following question: what is the minimal number of masses in the such a system in which three masses are constrained to be connected with spring k1 or three masses to be connected with spring k2? The answer to this question is supplied by the Ramsey theory, and it is formally stated as follows: what is the minimal number R3,3? The result emerging from the Ramsey theory is R3,3=6. Thus, in the aforementioned interconnected mechanical system will be necessarily present the triangles (at least one triangle), built of masses and springs. This prediction constitutes the vibrational spectrum of the system. Thus, the Ramsey Theory supplies the selection rules for the vibrational spectra of the cyclic molecules. Symmetrical system built of six vibrating entities is addressed. The Ramsey approach works for 2D and 3D molecules, which may be described as abstract complete graphs. The extension of the proposed Ramsey approach to the systems, partially connected by ideal springs, viscoelastic systems and systems, in which elasticity is of an entropy nature is discussed. “Multi-color systems” built of three kinds of ideal springs are addressed. The notion of the inverse Ramsey network is introduced and analyzed.

HIV-1 Tat protein interacts with TAR RNA and recruits CDK9/cyclin T1 and other host factors to induce HIV-1 transcription. Thus Tat-TAR RNA interaction, which is unique for HIV-1, represents an attractive target for anti-HIV-1 therapeutics. To target Tat-TAR RNA interaction, we used a crystal structure of TAR RNA with acetylpromazine bound to the bulge of TAR RNA, to dock compounds from Enamine database containing 1.6 million individual compounds. Docking identified 173 compounds that were analyzed for the inhibition of HIV-1 infection. Top ten inhibitory compounds with IC50 ≤ 6 µM were selected and the three least toxic compounds, T6780107 (IC50=2.97 μM), T0516-4834 (IC50=0.2 μM) and T5628834 (IC50=3.46 μM), were further tested for HIV-1 transcription inhibition. Only T0516-4834 compound showed selective inhibition of Tat-induced HIV-1 transcription, whereas T6780107 compound inhibited equally basal and Tat-induced transcription and T5628834 compound only inhibited basal HIV-1 transcription. The T0516-4834 compound also showed strongest inhibition of HIV-1 gag RNA expression and p24 production in CEM T cells infected with HIV-1 IIIB. Of the three compounds, only the T0516-4834 compound disrupted Tat-TAR RNA interaction indicating that it might target TAR RNA. Also, of the three tested compounds, T5628834 but not T6780107 or T0516-4834 disrupted Tat-CDK9/cyclin T1 interaction. Taken together, our study identified novel compound T0516-4834 that disrupted Tat-TAR RNA interaction and inhibited Tat-induced transcription and HIV-1 infection suggesting that this compound might serve as a new lead for anti-HIV-1 therapeutics.

Nisin, an antibacterial compound produced by Lactococcus lactis strains, has been approved by the US Food and Drug Administration to be used as a safe food additive to control the growth of undesirable pathogenic bacteria. Nisin is commonly described as a pH-dependent primary metabolite, since its production depends on growth and culture pH evolution. However, the relationship between bacteriocin synthesis and the consumption of the limiting nutrient has not been described until now. Therefore, this study aimed to develop a competitive four-dimensional Lotka Volterra-like equation to describe the relationships between culture pH, limiting nutrient (total nitrogen: TN) consumption and production of biomass (X) and nisin (BT) in four series of batch fermentation with L. lactis CECT 539 in diluted whey (DW)-based media. The developed four-dimensional LV-like equation (with a unique set of parameters) could not be used to describe all cultures belonging to each fermentation series. However, the four-dimensional LV-like equation described accurately each individual culture, providing a good description of the relationships between pH, TN, X and BT, higher values for R2 and F-ratios, lower values (< 10%) for the mean relative percentage deviation modulus, with bias and accuracy factor values approximately equal to one.

Drug design is used for different applications of bioinformatics tools analyze DNA, genome, and sequence target region of a small organic molecule in order to understand the molecules of disease. Bioinformatics tools are identified a newly wide research field and minimize future risks through web servers and data mining. Clinical sample test performed with the bioinformatics tools as the biomedical detective. A particular structure and configuration of protein obliging in Drug design concluded Bioinformatics. This review bioinformatics tools and webserver will discuss functions of small organic molecules according to clinical pharmacology.

Filamentous fungi such as Aspergillus spp. are opportunistic pathogens, which cause highly invasive infections, especially in immunocompromised individuals. Control of such fungal pathogens is increasingly problematic due to the small number of effective drugs available for treatment. Moreover, the increased incidence of fungal resistance to antifungal agents makes this problem a global human health issue. The cell wall integrity system of fungi is the target of antimycotic drugs echinocandins, such as caspofungin (CAS). However, echinocandins cannot completely inhibit the growth of filamentous fungal pathogens, which results in survival/escape of fungi during treatment. Chemosensitization was developed as an alternative intervention strategy, where co-application of CAS with the intervention catalyst octyl gallate (OG; chemosensitizer) greatly enhanced CAS efficacy, thus achieved ≥ 99.9% elimination of filamentous fungi in vitro. Based on hypersensitive responses of Aspergillus antioxidant mutants to OG, it is hypothesized that, besides destabilizing cell wall integrity, the redox-active characteristic of OG may further debilitate fungal antioxidant system.

p-Hydroxyphenylpyruvate dioxygenase (HPPD) is not only the useful molecular target in treating life-threatening tyrosinemia type I, but also an important target for chemical herbicides. A combined in silico structure-based pharmacophore and molecular docking based virtual screening were performed to identify novel potential HPPD inhibitors. The complex based pharmacophore model (CBP) with 0.721 of ROC used for screening compound showed remarkable ability to retrieve known active ligands from decoy molecule. The ChemDiv database was screened using CBP-Hypo2 as a 3D query, and the best-fit hits subjected to molecular docking with two methods of LibDock and CDOCKER in Accelrys Discovery Studio 2.5(DS 2.5) to discern interactions with key residues at the active site of HPPD. 4 Compounds with top rank in HipHop model and well-known binding model were finally chosen as identification of lead compounds with potentially inhibitory effects on active site of target. The results provided powerful insight to the development of novel HPPD inhibitors herbicides using computational techniques.

To address the limitations of the current anodes of Li+-ion batteries (LIBs), a Ge/GeO2/Carbon (Ge@GeO2-C) composite was designed by introducing a high-energy ball-milling process for advanced LIBs. Ge@GeO2-C is prepared and characterized by XPS, XRD, SEM, and TEM, which facilitate synthesis and provide controllability with respect to milling time. Interestingly, as the ball-milling time increased, the proportion of metallic Ge increased during the carbon thermal reduction reaction. The electrochemical characteristics of Ge@GeO2-C are assessed using differential capacity analysis (dQ/dV) and galvanostatic charge-discharge techniques to confirm its viability as an anode material in LIBs. The results demonstrated decent initial and secondary capacities of approximately 1800 mAh g-1 (for the first cycle) and 838 mAh g-1 (for the second cycle) at a rate of C/60 by the reaction between Ge and the Li-Ge complex. Furthermore, postmortem characterization was performed to gain an understanding of the material, suggesting future prospects for advanced LIBs.

With the rapid and continuous advancement and deployment of advanced energy storage de-vices, there has been significant interest in aqueous capacitors that possess non-flammable properties and high safety features. Consequently, extensive research efforts have focused on investigating zinc anodes and low-cost carbonaceous cathode materials. Despite these efforts, the development of high-performance zinc-ion capacitors (ZICs) still faces challenges such as limited cycling stability and low energy densities. In this study, we present a novel approach to address these challenges. We demonstrate the utilization of a three-dimensionally (3D) grown conductive porous carbon framework cathode coupled with zinc anode cells, which exhibit exceptional sta-bility and durability in ZICs. Our experiments reveal a remarkable cycling performance, with a capacity retention of approximately 97.3% and a coulombic efficiency of nearly 100% even after 10,000 charge-discharge cycles. These findings signify significant progress in enhancing the performance of ZICs.

Much attention has been attracted by aqueous zinc zinc-ion batteries (AZIBs) due to the features of inherent safety, environmental compatibility, low cost and fantastic energy density. Nevertheless, chemical corrosion and dendrite growth occurring on Zn anode during the charge/discharge process usually cause the surface passivation and short circuit of cells, seriously hindering the development of AZIBs. To settle these problems, a Cu(II)/polydopamine modified glass fiber (Cu-PDA/GF) is designed as separator. Due to the enhanced ionic conductivity of Cu(II) and PDA modified glass fiber separator, reversible zinc plating/striping is achieved in symmetric cells, which display long cycle life of over 1800 h at the current density of 1 mA cm−2 with the fixed capacity of 1 mAh cm−2. Moreover, the assembled Zn//V2O5 cells using Cu-PDA/GF separator also demonstrate improved capacity retention. The present study provides a simple separator modification strategy for high-performance and reliable AZIBs, which are conducive to energy storage devices.

In this paper, a new anode environmentally friendly for hydrogen production was developed based on 430 stainless steel with an electrodeposited cobalt layer. The novelty of this work is the cobalt source once the electrodeposition bath was obtained from recycling of spent Li-ion batteries cathode with composition LiCoO₂. The electrodeposited cobalt behaves as supercapacitor in KOH 1M. In the linear voltammetry in KOH 1M, when the overpotential reaches 370 mV, the anodic density current for 430 SS/Co is 19 mA cm⁻². Thus, the anode developed in this paper achieves the double of density current with half of production cost if compared with 316SS. Moreover the anode construction described in this paper is an excellent option for Li- ion battery recycling.

In this paper the application of recycled Li-ion batteries spent cathode (LIB-SC) combined with NaHCO₃/H₂O₂ system is presented for the first time in the literature as an alternative for degradation of potentially toxic organic molecules. The model pollutant choice was methylene blue molecule. The spent cathode composition corresponds to LiCoO₂, which was proved by the XRD and EDX. Regarding the decolorization of methylene blue solution, the addition of NaHCO₃ in comparison with only H₂O₂ reduces the complete decolorization time in 96%. This reduction occurs because the radical CO₃ is more stable than OH. In this way, the application the system proposed in this article is aimed at solving two major global problems: the disposal of cell phone batteries and the pollution of liquid effluents.

Crystalline β-cobalt hydroxide (β-Co(OH)₂) of different morphologies have been successfully synthesized with the addition of sodium hydroxide to cobalt nitrate solution and aging in the mother liquor. The rate of NaOH addition, ranging from 0.1 mL/min to 10 mL/min, influences the surface morphology with the obtained storage capability of the respective electrode. Characterization of the β-Co(OH)₂ was fully developed, including X-ray diffraction, scanning and transmission electron microscopy, and BET analyses. At a lower rate of NaOH addition, particles are like platelets, while for a higher rate (≥2 mL/min) grains are fused together forming a larger crystallite size. This result is supported by the X-ray diffraction structural analysis, where the phase evolution of (002) plane becomes distinct for the higher rate of NaOH addition. Lithium cobalt oxide (LiCoO₂) was synthesized through oxidation from the as-prepared β-Co(OH)₂ and LiOH. The electrochemical performance of as obtained LiCoO₂ is investigated using charge-discharge and cyclic voltammetric studies. The precursor β-Co(OH)₂ prepared at a lower rate of 0.1 mL/min in LiCoO₂ demonstrated the best electrochemical performance of 155 mAh/g. After 50 cycles, the capacity retention rate was 67% compared with the first cycle. Finally, we have attempted to correlate the amount of the available OH^- ions with the formation of platelets and the discharge capacity. This work has developed a methodology for the synthesis of LiCoO₂ using β-Co(OH)₂ in a facile chemical solution process.

In this report we have discussed the important role of molecular modeling, especially the use of the molecular dynamics method, in investigating transport processes in nanoporous materials such as membranes. With the availability of high performance computers, molecular modeling can now be used to study rather complex systems at a fraction of the cost or time requirements of experimental studies. Molecular modeling techniques have the advantage of being able to access spatial and temporal resolution which are difficult to reach in experimental studies. For example, sub-Angstrom level spatial resolution is very accessible as is sub-femtosecond temporal resolution. Due to these advantages, simulation can play two important roles: Firstly because of the increased spatial and temporal resolution, it can help understand phenomena not well understood. As an example, we discuss the study of reverse osmosis processes. Before simulations were used it was thought the separation of water from salt was purely a coulombic phenomenon. However, by applying molecular simulation techniques, it was clearly demonstrated that the solvation of ions made the separation in effect a steric separation and it was the flux which was strongly affected by the coulombic interactions between water and the membrane surface. Additionally, because of their relatively low cost and quick turnaround (by using multiple processor systems now increasingly available) simulations can be a useful screening tool to identify membranes for a potential application. To this end, we have described our studies in determining the most suitable zeolite membrane for redox flow battery applications. As computing facilities become more widely available and new computational methods are developed, we believe molecular modeling will become a key tool in the study of transport processes in nanoporous materials.

Immersion in salt-lake solution was adopted to periodically test the concrete chloride-ion diffusion coefficient. The regression analysis was also completed. Also investigated was the time-dependent law of concrete chloride-ion diffusion coefficient with time. The influence of chloride-ion concentration in solution, water-to-cement ratio, and corrosion time on the largeness and accumulation rate of the concrete chloride-ion diffusion coefficient was also analyzed. Test results show that the concrete chloride-ion diffusion coefficient gradually decreased with increasing time and increased with increasing chloride-ion concentration in a salt lake . Taking into account the influence of factors such as water–binder ratio, chloride-ion concentration, and time-varying characteristics, a multi-factor calculation model for the concrete chloride-ion diffusion coefficient was established. Combining the prediction results and the measured data reported in this paper, the effectiveness and applicability of the established concrete chloride-ion diffusion coefficient calculation model were compared and verified, and the durability design and service life of a concrete structure under cool chlorine were compared. The results of analysis provide important boundary conditions.

Optical beam splitter is used for dividing an input optical beam into several separate beams with specific power ratio. Usually, conventional beam splitters have bulky dimensions and fixed dividing ratio which significantly limit the design of new miniaturized optical devices and integrated optical circuits. We propose and investigate a novel physical concept of a miniaturized planar optical splitter/coupler with a switching element in the form of a photonic molecule (PM) pair dispersing input optical fluxes along multiple ways with variable power proportions. The structural design of the proposed splitter is based on a silicon-on-insulator (SOI) platform and composed of high-quality resonators in the form of electromagnetically coupled submicron-sized microcylinders. The control on the power division ratio and the selection of optical beam directions is realized by tuning the photonic splitter structure to the corresponding resonance of PM supermode. Compared to known analogues, the proposed design is easy to fabricate, suitable for integration into a "System-on-a-chip" platform and can dynamically change the beam power division ratio by input wave-phase manipulation.

The purpose of this study was to determine the effects of aerobic exercise on carotid to femoral pulse wave velocity (cf-PWV), cell adhesion molecules (intracellular adhesion molecules (ICAM-1), vascular cell adhesion molecules (VCAM-1), and endothelial selectin (E-selectin), and oxidized-LDL in elderly women aged 70–85 years, and to identify the effect of and correlation with vascular stiffness. Forty participants were recruited and divided into three groups; vascular stiffness (VSG, n=14), obesity (OG, n=14), and normal (NG, n=12). All groups were given a 16-week intervention of aerobic exercise, and the data collected before and after exercise were analyzed using SPSS Ver. 23.0. Two-way repeated-measures ANOVA was used to evaluate between-group and time-dependent interaction effects. One-way ANOVA was used to evaluate between-group variations. In addition, the significance was tested using a post-hoc test (Scheffe). The within-group variations by time before and after exercise were examined using a paired t-test, and correlation analysis was performed using Pearson correlation coefficients. Simple regression analysis was performed for variables showing significant differences. The results indicated interaction effects for cf-PWV (p<.001), VCAM-1 (p<.01), E-selectin (p<.05) and oxidized LDL (p<.001). The rate of change of cf-PWV was positively correlated with that of VCAM-1 (r=.352, p<.05) and that of oxidized-LDL (r=.325, p<.05) with statistical significance. To determine the effect of the rate of change of cf-PWV on the rate of change of VCAM-1, the variables were tested, and the coefficient of determination in the regression analysis was .124, indicating that 12.4% of the tested variables fit the standard regression line. The variables for the effect of the rate of change of cf-PWV on the rate of change of oxidized LDL were also tested, and the coefficient of determination in the regression analysis was .106, indicating that 10.6% of the tested variables fit the standard regression line. Thus, the 16-week regular and consistent aerobic exercise program had significant effects on the cf-PWV, ICAM-1, VCAM-1, E-selectin, and oxidized-LDL in elderly Korean women with vascular stiffness, suggesting improvements in vascular stiffness, based on which the intervention is predicted to contribute to the prevention of vascular dysfunction by lowering the risk of cardiovascular disease due to atherosclerosis, as well as having a positive effect in the prevention of impairment of vascular endothelial cells.

Targeted radionuclide therapy is become increasingly prominent as a nuclear medicine subspe-cialty. For many decades, treatment with radionuclides has been mainly restricted to the use of iodine-131 in thyroid disorders. Currently, radiopharmaceuticals, consisting of a radionuclide coupled to a vector that binds to a desired biological target with high specificity, are being de-veloped. The objective is to be as selective as possible at the tumor level, while limiting the dose received at the healthy tissue level. In recent years, a better understanding of molecular mecha-nisms of cancer, as well as the appearance of innovative targeting agents (antibodies, peptides, small molecules) and the availability of new radioisotopes, have enabled considerable advances in the field of vectorized internal radiotherapy with a better therapeutic efficacy, radiation safety and personalized treatments. For instance, targeting the tumor microenvironment, instead of the cancer cells, now appears as particularly attractive. Several radiopharmaceuticals for therapeutic targeting have shown clinical value in severals types of tumors and have been or will soon be approved and authorized for clinical use.

The KcsA is a prokaryotic potassium-oriented channel, which is sourced from the Streptomyces lividans soil bacteria. From extensive studies that have been carried over the KcsA potassium channel, it has been proved that various factors enable the gating and shuttling of the potassium ions into and out of the cells. Some of the factors include the different concentration of protons in the inside and outside membrane. The other factor is the existence of the selectivity filter equipped in the exit of channel pore, which enables the movement of the K⁺ ions. Not only are potassium ions present in the channel but also sodium ions. Potassium and sodium ions are the ions that are essential in the conductivity of a cell because of their charge. An intuitive idea about why K⁺ ions are at least 10,000 times more permeant than Na⁺ ions is presented in various entities. The hypothesis is that the selectivity ratio is probably related to the successive entry of Na⁺ ions, based on the premise that the ratio seems to be relevant to unpredictable quantities caused by Brownian corrosion of ions.

In this research, 117,718 ionospheric perturbations, with a space size (t) of 20–300 s but no limit on amplitude (A) have been automatically searched globally by a software from ion density data measured by the DEMETER satellite for more than 6 years. The influence of the solar activity on the ionosphere has been firstly examined and the results have presented that the solar activities can globally enhance ionospheric irregularities but rarely induce plasma variations more than 100%. A statistical work has been performed on ion PERs to check their dependence on local time and it is shown that there are 24.8% perturbations appeared in daytime (10:30 LT) and 75.2% ones in nighttime (22:30 LT). Ionospheric fluctuations with an absolute amplitude A < 10% tend to be background variations and the percentages of positive perturbations with small A < 20% are 64% in daytime and 26.8% in nighttime, respectively, but this number is revers for mid-large amplitude PERs. There is a demarcation point in space size t = 120 s and occurrence probabilities of day PERs are always higher than that of nighttime ones before this point while this trend is contrary after this point. Distributions of PER according to various amplitudes or space scales have been characterized by typical seasonal variations either in daytime or in nighttime. The EIA only exists in dayside equinox and winter occupying two lowlatitude crests with lower Np. The huge WSA appears in all periods except for dayside summer full of PERs with enhanced amplitude, especially in winter night. The WN-like structure can be obviously figured out in all seasons showing absolutely space large-scales. In the meanwhile, several magnetic anomalous zones of planetary scale non-dipole fields, such as the SAMA, Northern Africa anomaly, and so on, have been also successfully detected by extreme negative ion perturbations in this time.

Adopting banana peel as raw material, the adsorption properties of banana peel hydrothermal carbon modified with KOH solution for lead ions in aqueous solution were studied. The surface structure and functional groups of the modified hydrothermal carbon were analyzed by XRD and SEM. The results showed that the banana peel hydrothermal carbon prepared from 0.5 mol/L KOH solution had large pores, and its adsorption capacity reached 42.92 mg/g at a pH value of 6; When the concentration of KOH solution is 0.5 mol/L, the solid liquid ratio is 2 g/L, the adsorption capacity reaches 21.39 mg/g, and the adsorption rate reaches 82.74%; When the concentration of lead solution increased to 100 mg/L, the adsorption capacity of modified hydrothermal carbon for lead ions decreased to 78.26%; The equilibrium adsorption time of lead ion in solution on phosphoric acid modified hydrothermal carbon from banana peel was 250 minutes, and the adsorption process met the quasi second order kinetic model and Freundlich isotherm equation, with an equilibrium adsorption rate of 88.62%. The adsorption of lead ions in solution by KOH modified hydrothermal carbon is mainly chemical physical adsorption.

Using banana peel as raw material, the adsorption properties of hydrothermal carbon pre-10 pared from banana peel modified with different concentrations of phosphoric acid solution for lead 11 ions in aqueous solution were studied. The surface structure and functional groups of the modified 12 hydrothermal carbon were analyzed by XRD and SEM. The results show that the surface of the 13 modified banana peel hydrothermal carbon prepared at 240℃ and 2mol/L phosphoric acid solution 14 has large pores. The adsorption capacity is larger when pH value is 6.When the concentration of 15 phosphoric acid solution was 2mol/L, the solid-liquid ratio was 2g/L, the adsorption capacity was 16 40.64mg/g, and the removal rate was 82.74%.When the initial concentration of lead solution in-17 creased to 100mg/L, the adsorption capacity of modified hydrothermal carbon for lead ion increased 18 to 76.81mg/g, and the removal rate decreased to 76.81%.The equilibrium adsorption time of banana 19 peel phosphoric acid modified hydrothermal carbon for lead ions in solution is 300min. The adsorp-20 tion process satisfies the pseudo-second-order kinetic model and Langmuir isotherm equation. The 21 reaction temperature is 313K, and the equilibrium adsorption capacity can reach 101.19mg/g. The 22 adsorption of Pb ions in aqueous solution by phosphoric acid modified hydrothermal carbon is 23 dominated by single layer chemisorption. The artificial neural network has a fitting correlation of 24 0.99, and the adsorption process includes physical adsorption, electrostatic attraction, ion exchange, 25 and surface complexation.

The economics and safety of reactors can be affected by the diffusion of fission products into graphite. Xenon (Xe) fission products diffusing into the graphite is the most critical neutron absorber and poison that can slow down or stop the chain reaction. The transport parameters for inhibiting the xenon diffusion in graphite are therefore the utmost scientific problem. Self-sintered nanopore-isotropic (~ 40nm) graphite (SSNG) derived from green pitch coke can decrease Xe diffusion into the graphite. In this study, a method for measurement of diffusion coefficients of fission products diffusion in graphite by Rutherford backscattering spectrometry (RBS) was reported. The SSNG substrates were implanted with Xe at a dose of 4.8×1015 ions/cm2 and energy of 7 MeV. The RT-implanted samples were annealed in a vacuum at 650°C for 9 h. The implanted and annealed samples were characterized by RBS. The diffusion coefficient D(Xe,650°C) is 6.49×10-20 m2/s. The results indicate the excellent ability to inhibit Xe diffusion of the SSNG and present significance in designing and evaluating the safety of nuclear reactors.

Anode materials based on TiO2 nanoparticles of different morphologies were prepared using the hydrothermal method and characterized by various techniques, such as X-ray diffraction (DRX), scanning electron microscopy (FE-SEM), and N2 absorption. The TiO2 nanoparticles prepared were used as anode materials for lithium-ion batteries (LIBs), and their electrochemical properties were tested using discharging/charging measurements. The results showed that the initial morphology of the nanoparticles plays a minor role in battery performance after the first few cycles and that better capacity was achieved for TiO2 nanobelt morphology. The sharp drop in the specific capacity of LIB during their first cycles is examined considering changes in the morphology of TiO2 particles and their porosity properties in terms of shape and connectivity.

Breast cancer is a complex and heterogeneous disease that displays diverse molecular subtypes and clinical outcomes. Although it is known that the location of tumors can affect their biological behavior, the underlying mechanisms are not fully understood. In our previous study, we found a differential methylation profile and membrane potential between left (L) and right (R)-sided breast tumors. In this current study, we aimed to identify the ion channels responsible for this phenomenon and determine any associated phenotypic features. To achieve this, experiments were conducted in mammary tumors in mice, human patient samples, and with data from public datasets. The results revealed that L-sided tumors have a more depolarized state than R-ones. We identified a 6-ion channel-gene signature (CACNA1C, CACNA2D2, CACNB2, KCNJ11, SCN3A, and SCN3B) associated with side: L-tumors exhibit lower expression levels than R-ones. Additionally, in silico analyses show that the signature correlates inversely with DNA methylation writers and with key biological processes involved in cancer progression, such as proliferation and stemness. The signature also correlates inversely with patients’ survival rates. In an in vivo mouse model, we confirmed that KI67 and CD44 markers were increased in L-sided tumors and similar tendency for KI67 was found in patient L-tumors. Overall, this study provides new insights into the potential impact of anatomical location on breast cancer biology and highlights the need for further investigation into possible differential treatment options.

We present a compact polarimeter for 3He ions with special emphasis on the analysis of short-pulsed beams accelerated during laser-plasma interactions. We discuss the specific boundary conditions for the polarimeter, such as the properties of laser-driven ion beams, the selection of the polarization-sensitive reaction in the polarimeter, the representation of the analyzing-power contour map, the choice of the detector material used for particle identification, as well as the production procedure of the required deuterated foil-targets. The assembled polarimeter has been tested using a tandem accelerator delivering unpolarized 3He ion beams, demonstrating good performance in the few-MeV range. The statistical accuracy and the deduced figure-of-merit of the polarimetry are discussed, including the count-rate requirement and the lower limit of accuracy for beam-polarization measurements at a laser-based ion source.

We study the application of Optimal Control Theory to Ion Cyclotron Resonance. We test the validity and the efficiency of this approach for the robust excitation of an ensemble of ions with a wide range of cyclotron frequencies. Optimal analytical solutions are derived in the case without any pulse constraint. A gradient-based numerical optimization algorithm is proposed to take into account limitation in the control intensity. The efficiency of optimal pulses is investigated as a function of control time, maximum amplitude and range of excited frequencies. A comparison with adiabatic and SWIFT pulses is done. On the basis of recent results in Nuclear Magnetic Resonance, this study highlights the potential usefulness of optimal control in Ion Cyclotron Resonance.

The separator membrane is an essential component of lithium-ion batteries, separating the anode and cathode and controlling the number and mobility of the lithium ions. Among the polymer matrices most investigated for battery separators are poly(vinylidene fluoride) (PVDF) and its copolymers poly(vinylidene fluoride-co-trifluoroethylene) (PVDF-TrFE), poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP), and poly(vinylidene fluoride-cochlorotrifluoroethylene) (PVDF-CTFE), due to their excellent properties such as high polarity and the possibility of controlling the porosity of the materials through binary and ternary polymer/solvent systems, among others. This review presents the recent advances on battery separators based on poly(vinylidene fluoride) (PVDF) and its copolymers for lithium-ion batteries. It is divided in the following sections: single polymer and co-polymers, surface modification, composites and polymer blends. Further, a critical comparison between those membranes and other separator membranes is presented, as well as the future trends on this area.

We describe our investigations of the surface physicochemical and biological properties of polylactic acid modified by silver, argon and carbon ion implantation to doses of 1 × 10¹⁴, 1 × 10¹⁵ and 1 × 10¹⁶ ion/cm² at energies of 20 keV (for C and Ar) and 40 keV (for Ag). X-ray analysis shows enhancement of coherent scattering regions and lattice constant increase after ion implantation. Secondary electron mass-spectrometry indicates that Ag concentration in the subsurface layer is less than 80%, but at a depth of 500 nm does not exceed 1–2%. The silver forms metal particles in the subsurface layer rather than making additional chemical bonds with polymer atoms. Atomic force microscopy reveals that the higher the irradiation dose the larger the surface roughness of the samples. Ag-irradiated samples implanted to a dose of 1 × 10¹⁶ ions/cm² have the highest roughness, 190 nm. Our investigation of the cytotoxicity of two individual donor macrophages shows that Ag-implanted polylactic acid has no negative impact on immune system cells and could be a promising material for biomedical application.

The cell case temperature versus time profiles of a multistage fast charging technique (4C-1C-CV)/fast discharge (4C) in a 2.3 Ah cylindrical lithium-ion cell are analyzed using a 1D thermal model. Heat generation is dominated by the irreversible component associated to cell overpotential, although evidences of the reversible component are also observed, associated to the heat related to entropy from the electrode reactions. The final charging stages (i.e., 1C-CV) significantly reduce heat generation and cell temperature during charge, resulting in a thermally safe charging protocol. Cell heat capacity was determined from cell specific heats and cell materials thickness. The 1D model adjustment of the experimental data during the 2 min. resting period between discharge and charge allowed us to calculate both the time constant of the relaxation process and the cell thermal resistance. The obtained values of these thermal parameters used in the proposed model are almost equal to those found in the literature for the same cell model, which suggests that the proposed model is suitable for its implementation in thermal management systems.

(1) Background: This study aimed to identify the recurrence and survival rates according to the mismatch repair (MMR), p53, and L1 cell adhesion molecule (L1CAM) states in patients with advanced and recurrent endometrial cancer receiving systemic chemotherapy.; (2) Methods: This single-center retrospective cohort study included chemotherapy-naïve patients (n=156) with advanced-stage (III/IV) or recurrent endometrial cancer who were administered chemotherapy as adjuvant therapy (n=112) or first-line palliative treatment (n=44) between January 2015 and June 2022. MMR and p53 states were assessed using PCR, and L1CAM was tested using immunohistochemistry in the no specific molecular profile (NSMP) group. The primary outcomes were progression-free survival (PFS) and overall survival (OS).; (3) Results: Of the 156 patients, 62 (39.7%), 53 (34.0%), and 41 (26.3%) had NSMP, abnormal p53 (p53abn), and an MMR deficiency (MMR-D), respectively. PFS and OS were longest in MMR-D, followed by NSMP, and were the least in p53abn tumors (PFS: p=0.0006, OS: p=0.0013). After NSMP was classified according to positive or negative L1CAM status, the L1CAM-negative group exhibited significantly lower survival rates than the L1CAM-positive group (PFS: p=0.0001, OS: p=0.0027); p53abn tumors were independent prognostic factors for poor PFS (p=0.039 on the multivariable analysis).; (4) Conclusions: In chemotherapy-naïve patients with advanced and recurrent endometrial cancer, the best prognosis after chemotherapy was obtained using MMR-D, followed by NSMP and p53abn tumors. The L1CAM status is a useful new marker for stratifying NSMP in advanced and recurrent patients.

Besides external high-energy photon or proton beam therapy, targeted radionuclide therapy (TRNT) is an alternative approach to deliver radiation to cancer cells. TRNT is distributed within the body by the vascular system and allows targeted irradiation of a primary tumor and all its metastases, resulting in substantially less collateral damage to normal tissues as compared to ex-ternal beam radiotherapy (EBRT). It is a systemic cancer therapy, tackling systemic spread of the disease, which is the cause of death in most cancer patients. The α-emitting radionuclide bis-muth-213 (213Bi) has interesting properties and can be considered as a magic bullet for TRNT. The benefits and drawbacks of targeted alpha therapy with 213Bi are discussed in this review, covering the entire chain from radionuclide production to bedside. First, the radionuclide properties and production of 225Ac and its daughter 213Bi are discussed, followed by the fundamental chemical properties of bismuth. Next, an overview of available acyclic and macrocyclic bifunctional chelators for bismuth, and general considerations for designing a 213Bi-radiopharmaceutical are provided. Finally, we will provide an overview of preclinical and clinical studies involving 213Bi-radiopharmaceuticals, as well as the future perspectives of this promising cancer treatment option.

Water deficit caused by drought is a significant threat to crop growth and production. Nitric oxide (NO), a water- and lipid-soluble free radical, plays an important role in cytoprotection. Apart from a few studies supporting the role of NO in drought responses, little is known about this pivotal molecular amendment in the regulation of abiotic stress signaling. In this review, we highlight the knowledge gaps in NO roles under drought stress and the technical challenges underlying NO detection and measurements, and we provide recommendations regarding potential avenues for future investigation. The modulation of NO production to alleviate abiotic stress disturbances in higher plants highlights the potential of genetic manipulation to influence NO metabolism as a tool with which plant fitness can be improved under adverse growth conditions.

Primary hyperoxalurias (PHs) are a group of inherited alterations of the hepatic glyoxylate metabolism. PHs classification based on gene mutations parallel a variety of enzymatic defects, and all involve the harmful accumulation of calcium oxalate crystals that produce systemic damage. These geographically widespread rare diseases have a deep impact in the life quality of the patients. Until recently, treatments were limited to palliative measures and kidney/liver transplants in the most severe forms. Efforts made to develop pharmacological treatments succeeded with the biotechnological agent lumasiran, a siRNA product against glycolate oxidase, which has become the first effective therapy to treat PH1. However, small molecule drugs have classically been preferred since they benefit from experience and have better pharmacological properties. The development of small molecule inhibitors designed against key enzymes of glyoxylate metabolism is on the focus of research. Enzyme inhibitors are successful and widely used in several diseases and their pharmacokinetic advantages are well known. In PHs, effective enzymatic targets have been determined and characterized for drug design and interesting inhibitory activities have been achieved both in vitro and in vivo. This review describes the most recent advances towards the development of small molecule enzyme inhibitors in the treatment of PHs, introducing the multi-target approach as a more effective and safe therapeutic option.

In this paper we propose the generation of synthetic small and more sophisticated molecule structures that optimize the binding affinity to a target (ASYNT-GAN). To achieve this we leverage on three important achievements in A.I.: Attention, Deep Learning on Graphs and Generative Adversarial Networks. Similar to text generation based on parts of text we are able to generate a molecule architecture based on an existing target. By adopting this approach, we propose a novel way of searching for existing compounds that are suitable candidates. Similar to question and answer Natural Language solutions we are able to find drugs with highest relevance to a target. We are able to identify substructures of the molecular structure that are the most suitable for binding. In addition, we are proposing a novel way of generating the molecule in 3D space in such a way that the binding is optimized. We show that we are able to generate compound structures and protein structures that are optimised for binding to a target.

Room-temperature phosphorescent (RTP) materials have been attracted tremendous interest owing to their unique material characteristics and potential applications for state-of-the-art optoelectronic devices. Recently, we have reported a synthesis and fundamental photophysical properties of new RTP materials based on benzil, i.e., fluorinated monobenzil derivative and fluorinated and non-fluorinated bisbenzil derivative analogues [Yamada, S. et al, Beilstein J. Org. Chem. 2020, 16, 1154–1162.]. To further understand their RTP properties, here we investigated the excited-state dynamics and photostability of the derivatives by means of time-resolved and steady-state photoluminescence spectroscopies. For these derivatives, clear RTP emissions with lifetimes on the microsecond timescale were identified. Among them, the monobenzil derivative was found to be the most efficient RTP material, showing both the longest lifetime and highest amplitude RTP emission. Time-resolved photoluminescence spectra measured at 77 K and density functional theory calculations revealed the existence of a second excited triplet state in the vicinity of the first excited singlet state for the monobenzil derivative, indicative of the presence of a fast intersystem crossing pathway. A discussion of the correlation between the excited state dynamics, emission properties, and conformational flexibility of the three derivatives is presented.

Single molecule de novo protein sequencing based on the 'superspecificity' of amino-acyl tRNA synthetases (aaRS) is proposed. An unfolded protein molecule is threaded through a nanopore in an electrolytic cell (e-cell) to expose the terminal residue in the e-cell's trans chamber. After the residue is cleaved with an exopeptidase, a set of tRNAs, their aaRSs, and ATP are added to trans. An aaRS charges a cognate tRNA molecule with the residue. The charged tRNA (along with the other reactants) is transferred to an extended e-cell with N (20 ≤ N ≤ 61) pores in N individual cis chambers and a single trans chamber. Each pore holds an RNA molecule ending in a unique codon that is exposed in trans. The charged tRNA's anticodon base-pairs with the terminal codon of an RNA. If tRNAs and residues are fluorescently tagged with two different colors, the residue can be identified from the observed position of the resulting color pair. As charging is 'superspecific' identification is unambiguous. The protein molecule in the first e-cell is advanced by one residue and the process repeated. In this approach there is no need for precise pore current or optical intensity measurements. Potential implementation issues are discussed. Other possibilities, including one in which the terminal residue is cleaved after charging, are also examined.

It is proposed that the primary living cells (“probionts”) cannot emerge of organic substance simply by continuous chemical complication of prebiotic macromolecules and microsystems. The complication must be accompanied by the radical thermodynamic transformation (“jump”) of prebiotic microsystems that resulted in the acquired ability to extract free energy from the environment and export entropy. This transformation is called “the thermodynamic inversion” The inversion may occur by means of the efficient (intensified) response of the microsystems on the oscillations of physic-chemical parameters in hydrothermal environment. In this case the surplus available free energy within a microsystem, when combined with the informational modality, facilitates its conversion into a new microsystem—a living probiont. It is shown the schematic representation of an oscillating prebiotic microsystem that is transforming into a living probiont. A new kind of laboratory and computational experiments on prebiotic chemistry under oscillating conditions is offered to verify the inversion concept.

Polychlorinated phenoxathiins (PCPTs), polychlorinated dibenzothiophenes (PCDTs), and polychlorinated thianthrenes (PCTAs) are sulfur analogues of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/DFs). Chlorothiophenols(CTPs) and chlorophenols (CPs) are key precursors to form PCTA/PT/DTs, which can form chloro(thio)phenoxy radical, sulfydryl/hydryl-substituted phenyl radical and (thio)phenoxyl diradicals. The available radical/radical PCTA/DT formation mechanism failed to explain the higher concentration of PCDTs than that of PCTAs under the pyrolysis or combustion conditions. Thus in this work, a detailed thermodynamics and kinetic calculations were carried out to investigate the pre-intermediates formation for PCTA/PT/DTs from radial/molecule coupling of 2-C(T)P with their key radical species. Our study found that the radial/molecule mechanism can thermodynamically and kinetically contribute to the gas-phase formation of PCTA/PT/DT/s. The S/C coupling modes to form thioether-(thio)enol intermediats are preferable over the O/C coupling modes to form ether-(thio)enol intermediats. Thus, although the radial/molecule coupling of chlorophenoxy radical with 2-C(T)P have no effect on the PCDD/PTs formation, the radial/molecule coupling of chlorothiophenoxy radical with 2-C(T)P play an important role in the PCDT/PT formation. Most importantly, the pre-PCDT intermediates formation pathways from the coupling of sulfydryl/hydryl-substituted phenyl radical with 2-C(T)P and the coupling of (thio)phenoxyl diradicals with 2-C(T)P are more favorable to pre-PCTA/PT intermediates formation pathways from the coupling of chlorothiophenoxy radical with 2-C(T)P, which can give reasonable explanation for the high PCDT-to-PCTA ratio in the environment.

Natural and synthetic small molecules from the NCI Developmental Therapeutics Program (DTP) were employed in molecular dynamics-based docking with DNA repair proteins whose RNA-Seq based expression was associated with overall cancer survival (OS) after adjustment for the PCNA metagene. The compounds employed were required to elicit a sensitive response (vs. resistance) in more than half of the cell lines tested for each cancer. Methodological approaches included peptide sequence alignments and homology modeling for 3D protein structure determination, ligand preparation, docking, toxicity and ADME prediction. Docking was performed for unique lists of DNA repair proteins which predict OS for AML, cancers of the breast, lung, colon, and ovaries, GBM, melanoma, and renal papillary cancer. Results indicate hundreds of drug-like and lead-like ligands with best-pose binding energies less than -6 kcal/mol. Ligand solubility for the top 20 drug-like hits approached lower bounds, while lipophilicity was acceptable. Most ligands were also blood-brain barrier permeable with high intestinal absorption rates. While the majority of ligands lacked positive prediction for Herg channel blockage and Ames carcinogenicity, there was considerable variation for predicted fathead minnow, honey bee, and Tetrahymena pyriformis toxicity. The computational results suggest the potential for new targets and mechanisms of repair inhibition and can be directly employed for in vitro and in vivo confirmatory laboratory experiments to identify new targets of therapy for cancer survival.

Silicon has been proved to be one of the most promising anode materials for the next generation of lithium-ion battery. For the application in batteries, Si anode should have high capacity and must be industrially scalable. In this study, we have designed and synthesised a hollow structure to meet these requirements. All the processes are carried out without special equipment. The Si nanoparticles that are commercially available are used as the core sealed inside TiO₂ shell, with rationally designed void space between the particles and shell. The Si@TiO₂ are characterised using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and scanning electron microscope (SEM). The optimised hollow structured silicon nanoparticles, when used as anode in lithium-ion battery, exhibit a high reversible specific capacity over 600 mAhg-1. This excellent electrochemical property of the nanoparticles can be attributed to their optimised phase and unique hollow nanostructure.

Sweet sorghum is an important bioenergy grass and valuable forage with a strong adaptability to saline environments. However, little is known about the mechanisms of sweet sorghum coping with ion toxicity under salt stresses. Here, we first evaluated the salt tolerance of a sweet sorghum cultivar “Lvjuren” and determined its ion accumulation traits under NaCl treatments; then explored key genes involved in Na+, Cl−, K+ and NO3− transport using transcriptome profiling and qRT-PCR method. The results showed that the growth and photosynthesis of sweet sorghum were unaffected by 50 and 100 mM NaCl treatments, indicative of a strong tolerance of this species to salt stresses. Under NaCl treatments, sweet sorghum could efficiently exclude Na+ from shoots and accumulate Cl− in leaf sheaths to avoid their overaccumulation in leaf blades; meanwhile, it possessed a prominent ability to sustain NO3− homeostasis in leaf blades. Transcriptome profiling identified several differentially expressed genes associated with Na+, Cl−, K+ and NO3− transport in roots, leaf sheaths and leaf blades of sweet sorghum after 200 mM NaCl treatment for 6 and 48 h. Moreover, transcriptome data and qRT-PCR results indicated that HKT1;5, CLCc and NPF7.3-1 should be key genes involved in Na+ retention in roots, Cl− accumulation in leaf sheaths and maintenance of NO3− homeostasis in leaf blades, respectively. Many TFs were also identified after NaCl treatment, which should play important regulatory roles in salt tolerance of sweet sorghum. This work lays a preliminary foundation for clarifying the molecular basis underlying the adaptation of sweet sorghum to adverse environments.

The increased interest in space activities, structural health monitoring, and terrestrial monitoring in hostile and inaccessible zones places a high demand for energy sources for autonomous systems. Conventional electrochemical batteries that could be used are plagued by low energy storage density, short life, disposal of unwanted batteries, and related undesired recharging or replacement maintenance requirements, which endangers the environment. Fuel cells and solar energy sources being exploited to mitigate the adverse effect of environmental threats posed by batteries and fossil fuels are costly to acquire and maintain. The availability of energy sources derived from waste heat from radioactive decay for domestic appliances and industrial equipment will also help alleviate the effects of climate change, which continues to threaten the environment due to fossil fuel energy-based sources that emit harmful carbon monoxide into the atmosphere. A combination of energy from waste heat, harvested via thermoelectricity and existing battery technology to produce a hybrid energy source, can guarantee secured energy for an extended period. Based on the Seebeck effect, thermoelectric energy generation may considerably contribute to sustainable energy development and meet the power demand for spacecraft applications. Modeling of the energy from waste heat, the Li-ion battery, and a hybrid energy source are considered, and their performances are established using the MATLAB/Simulink environment. Results confirmed the comparative advantage of the hybrid energy source over and above the respective electrochemical batteries and waste heat energy sources regarding effectiveness and performance efficiency. Since batteries are required to operate in a constantly changing environment, the effects of temperatures on batteries were investigated. The results show that the performances of batteries decrease with a decrease in ambient temperature and that the higher the maximum operating capacity, the higher the battery's internal temperature.

For more than twenty years chemists use peptidic organocatalysts to transfer acyl groups onto alcohols. The goal was and still is the increase of selectivity towards the substrate of choice. One carefully designed example is a highly enantioselective tetrapeptide organocatalyst for the kinetic resolution of trans-cycloalkane-1,2-diols. Until now, the intermediate responsible for the acyl transfer of this tetrapeptide has never been directly observed. It was proposed computationally that a π-methylhistidine moiety is acylated as an intermediate step in the catalytic cycle. In this study we set out to investigate whether we can detect and characterize this key intermediate using NMR-spectroscopy and mass spectrometry. Different mass spectrometric experiments using a nano-ElectroSpray Ionization (ESI) source and tandem MS-techniques allowed the identification of tetrapeptide acylium ions using different acylation reagents. The complexes of trans-cyclohexane-1,2-diols with the tetrapeptide were also detected. Additionally, we were able to detect acylated tetrapeptides in solution using NMR-spectroscopy and monitor the acetylation reaction of a trans-cyclohexane-1,2-diol. These findings are important steps towards the understanding of this organocatalyst and its high enantioselectivity.

The generalized dual-kinetic-balance approach for axially symmetric systems is employed to solve the two-center Dirac problem. The spectra of one-electron homonuclear quasimolecules are calculated and compared with the previous calculations. The analysis of the monopole approximation with two different choices of the origin is performed. Special attention is paid to the lead and xenon dimers, Pb82+–Pb82+–e− and Xe54+–Xe54+–e−, where the energies of the ground and several excited σ-states are presented in the wide range of internuclear distances. The developed method provides the quasicomplete finite basis set and allows for construction of the perturbation theory, including within the bound-state QED.

High-resolution K-shell photoionization cross-sections for the C-like atomic nitrogen ion (N+) are reported in the 398 eV (31.15 Å) to 450 eV (27.55 Å) energy (wavelength) range. The results were obtained from absolute ion-yield measurements using the SOLEIL synchrotron radiation facility for spectral bandpasses of 65 meV or 250 meV. In the photon energy region 398 eV - 403 eV, 1s⟶2p autoionizing resonance states dominated the cross section spectrum. Analyses of the experimental profiles yielded resonance strengths and Auger widths. In the 415 eV - 440 eV photon region 1s⟶1s2s22p2 4Pnp and 1s⟶1s2s22p2 2Pnp resonances forming well-developed Rydberg series up n=7 and n=8 , respectively, were identified in both the single and double ionization spectra. Theoretical photoionization cross-section calculations, performed using the R-matrix plus pseudo-states (RMPS) method and the multiconfiguration Dirac-Fock (MCDF) approach were bench marked against these high-resolution experimental results. Comparison of the state-of-the-art theoretical work with the experimental studies allowed the identification of new resonance features. Resonance strengths, energies and Auger widths (where available) are compared quantitatively with the theoretical values. Contributions from excited metastable states of the N+ ions were carefully considered throughout.

Voltage-gated Ca²⁺ (Ca_v) channels play pivotal roles in regulating gene transcription, neuronal excitability, and neurotransmitter release. In order to meet the spatial and temporal demands of visual signaling, Ca_v channels exhibit unusual properties in the retina compared to their counterparts in other areas of the nervous system. Here, we review current concepts regarding the specific subtypes of Ca_v channels expressed in the retina, their intrinsic properties and forms of modulation, and how their dysregulation could lead to retinal disease.

This code provides computational facilities to simulate current versus time during the charging of Li-ion cells at desire constant voltage by considering multiscale physical phenomena. This code only considers a powder of active materials (at microscale or nanoscale) and a small part of electrolyte around it as a half cell. Then it is extended to a complete cell by applying correct boundary conditions. This code is very useful by modifying code parameters to understand the effect of the complex shape of active materials powder (surface area and powder size), kind of electrolyte, and the applied voltages on the charging response of Li-ion cell. As a summary, a microscale approach to the design of Li-ion cells has been provided via this code.

This paper updates earlier thoughts by the author on a putative electromagnetic propulsion system, to perform a more detailed energy balance. The previous paper demonstrated how momentum could be dumped to the ground state of the electromagnetic field but a claim was left somewhat hanging at the end of the previous paper, that the work done in changing the craft's velocity would effectively shift the centre of mass of the field - although that would be an infinitesimal shift in practice. The craft must always supply work to change velocity, such as by an accelerate/de-accelerate cycle and superficially this looks to violate the conservation of energy; we prove that this isn't so.

In the present work, doped ZnO (ZnO:Al) thin film has been grown on Silicon (Si) substrate by DC sputtering. The obtained thickness of the film is 230 ± 5 nm. The films were subjected to swift heavy ion (SHI) irradiation 120 MeV, Ag⁹⁺ with different fluences ranging from 3 × 10¹¹ to 3 × 10¹³ ions/cm². To study the impact of SHI, both pristine and irradiated samples were characterized to obtain the structural, surface morphological and electrical properties using X-ray diffractometry (XRD), atomic force microscopy (AFM) and hall effect measurement system respectively. From XRD results it is observed that there is change in crystallinity of the film with increase in irradiation fluence. The surface morphological studies through AFM shows the increase in surface roughness with increase in fluence. A significant change is also observed in electrical parameters viz conductivity, mobility and carrier concentration. Conductivity, mobility and carrier concentration decreases with increasing fluence.

Objective: Rett syndrome (RTT) is an X-linked neurodevelopmental disorder caused by mutations in MeCP2, a transcription factor. MeCP2 mutations cause abnormal expression of downstream genes and eventually lead to brain dysfunction. The role of MeCP2 in brain neural development remains unclear. To further elucidate this role, a MeCP2-null rat model was created with the CRISPR/cas9 system. Method: A MeCP2-cas9 vector was constructed and then microinjected into fertilized rat ova in vitro. Two mutations by CRISPR/cas9 were confirmed to cause deletions in exon 2 of MeCP2 via DNA sequencing, and protein expression was measured by Western blotting. Transcriptome data for three brain tissues, the cerebellum, cerebral cortex and hippocampus, were obtained via next-generation sequencing. Results: MeCP2-null rats were successfully obtained, and preliminary analysis showed that the MeCP2-null rats exhibited motor dysfunction and anxious and depressed behaviour. In addition, differentially expressed genes (DEGs) were identified in the three MeCP2-null brain tissues compared to wild-type rat brain tissues. In the rat cerebellum, 388 downregulated DEGs were mainly involved in the calcium ion signalling pathway and the PI3K-Akt signalling pathway. In the cerebral cortex, 386 upregulated DEGs were primarily involved in intracellular signal transduction, protein phosphorylation and the MAPK signalling pathway. In the hippocampus, the DEGs were related to the MAPK signalling pathway. Conclusion: We constructed a MeCP2-null rat model with unique features with CRISPR/cas9 technology to study RTT and analysed DEGs in three rat brain tissues to highlight potential targets for the development of new medicines.

Novel multifunctional fluorescent chemosensors composed of electrospun (ES) nanofibers with high sensitivity toward pH, mercury ions (Hg²⁺), and temperature were prepared from poly(N-Isopropylacrylamide-co-N-methylolacrylamide-co-rhodamine derivative) (poly(NIPAAm-co-NMA-co-RhBN2AM)) by employing electrospinning process. NIPAAm and NMA moieties provide hydrophilic and thermo-responsive properties (absorption of Hg²⁺ in aqueous solutions), and chemical cross-linking sites (stabilization of the fibrous structure in aqueous solutions), respectively. The fluorescent probe, RhBN2AM is highly sensitive toward pH and Hg²⁺. Synthesis of poly(NIPAAm-co-NMA-co-RhBN2AM) with different compositions were carried on via free-radical polymerization. ES nanofibers prepared from sensory copolymers with a 71.1:28.4:0.5 NIPAAm: NMA: RhBN2AM ratio (P3 ES nanofibers) exhibited significant color change from nonfluorescent to red fluorescence while sensing pH or Hg²⁺, and high reversibility of on/off switchable fluorescence emission when Hg²⁺ and ethylenediaminetetraacetic acid (EDTA) were sequentially added. The P3 ES nanofibrous membranes had a higher surface-to-volume ratio to enhance their performance than did the corresponding thin films. In addition, the fluorescence emission of P3 ES nanofibrous membranes exhibited second enhancement above the lower critical solution temperature. Thus, the ES nanofibrous membranes prepared from P3 with on/off switchable capacity and thermo-responsive characteristics can be used as multifunctional sensory devise for specific heavy transition metal (HTM) in aqueous solutions.

Ion association is an important process in aqueous dissolution, precipitation, and~crystallization of ionic inorganic, organic, and biological materials. Polyoxometalates (POMs) are good model compounds for understanding the complex relationships between lattice energy, ion-pairing in solution, and salt solubility. Here we perform calorimetric measurements to elucidate trends in cluster stability, lattice energy, and ion-pairing behavior studies of simple hexatantalate salts in neat water, parent hydroxide solutions, and molybdate melts, extending previous studies on the isostructural hexaniobates. High temperature calorimetry of alkali salts of hexatantalate reveals that the enthalpies of formation from oxides of the K, Rb, and Cs salts are more similar to each other than they are for their niobate analogues and that the tantalate cluster is energetically less stable than hexaniobate. Aqueous dissolution calorimetry reveals that the cesium salt of hexatantalate has a similar concentration dependence on its dissolution enthalpy to that of hexaniobate. However, unlike~rubidium hexaniobate, rubidium hexatantalate also exhibits increased concentration dependence, indicating that hextantalate can undergo increased ion-pairing with alkali salts other than cesium, despite the dilute environments studied. Dissolution enthalpies of POM salts in the parent alkali hydroxides shows that protonation of clusters stabilizes lattices even more than the strongly associating heavy alkali cations do. Additionally, neither weak nor strong lattice ion associations necessarily correlates with respectively high or low aqueous solubility. These studies illuminate the importance of considering ion-pairing among the interrelated processes in the aqueous dissolution of ionic salts that can be extended to serving as a model of cation association to metal oxide surfaces.

We investigate the ammonium removal abilities of natural and synthetic zeolites, which have distinct Si/Al ratios and various surface areas, to study how adsorption and ion-exchange processes in zeolites perform under different ammonium concentrations and different temperatures. Five zeolites including natural mordenite, chabazite, erionite, clinoptilolite and synthetic merlinoite were immersed in 20 mg/kg, 50 mg/kg and 100 mg/kg ammonium solutions. The results demonstrate that zeolites under high ammonium concentrations (100 mg/kg) possess higher physical adsorption capacity (0.398–0.468 meq/g), whereas those under lower ammonium concentrations (20 mg/kg) possess greater ion-exchange property (64–99%). The ion-exchange ability of zeolites are extremely dependent on the cation content of the zeolites, and the cation content is affected by the Si/Al ratio. The surface area of zeolites also has a partial influence on its physical adsorption ability. When the surface area is less than 100 m²/g, the adsorption ability of zeolite increases obviously with surface area; however, adsorption ability is saturated as the surface area becomes larger than this critical value of 100 m²/g. When we carried out the zeolites in 50 mg/kg ammonium concentration at different temperatures (5~50 ℃), we found that zeolites exhibit the highest ammonium removal ability at 30°C and the potassium release was enhanced at 30~40 ℃.

A low-cost bio-mass-derived carbon substrate has been employed to synthesize MoS₂@carbon composites through a hydrothermal method. Carbon fibers derived from natural cotton provide a three-dimensional and open framework for the uniform growth of MoS₂ nanosheets, thus constructing hierarchically coaxial architecture. The unique structure could synergistically benefit fast Li-ion and electron transport from the conductive carbon scaffold and porous MoS₂ nanostructures. As a result, the MoS₂@carbon composites, when served as anodes for Li-ion batteries, exhibit a high reversible specific capacity of 820 mAh g^-1, high-rate capability (457 mAh g^-1 at 2 A g^-1), and excellent cycling stability. The superior electrochemical performance makes the MoS₂@carbon composites to be low-cost and promising anode materials for Li-ion batteries.

Three-dimensional V₂O₅ hollow structures have been prepared through a simple synthesis strategy combining solvothermal treatment and a subsequent thermal annealing. The V₂O₅ materials are composed of microspheres 2–3 μm in diameter and with a distinct hollow interior. The as-synthesized V₂O₅ hollow microspheres, when evaluated as a cathode material for lithium-ion batteries, can deliver a specific capacity as high as 273 mAh·g⁻¹ at 0.2 C. Benefiting from the hollow structures that afford fast electrolyte transport and volume accommodation, the V₂O₅ cathode also exhibits a superior rate capability and excellent cycling stability. The good Li-ion storage performance demonstrates the great potential of this unique V₂O₅ hollow material as a high-performance cathode for lithium-ion batteries.

Tight junctions (TJ) are cell-cell adhesive structures that define the permeability of barrier-forming epithelia and endothelia. In contrast to this seemingly static function, TJs display a surprisingly high molecular complexity and an unexpected dynamic regulation, which allows the TJs to maintain a barrier in the presence of physiological forces and in response to perturbations. Cell-cell adhesion receptors play key roles during the dynamic regulation of TJs. They connect individual cells within cellular sheets and link sites of cell-cell contacts to the underlying actin cytoskeleton. Recent findings support roles of adhesion receptors in transmitting mechanical forces and promoting phase separation. In this review, we discuss newly discovered functions of cell adhesion receptors localized at the TJs and their role in the regulation of the barrier function.

Functional dependence of the axial zero-field splitting parameter D with respect to a properly chosen geometrical parameter (Dstr) in metal complexes is termed the Magnetostructural D-Correlation. In mononuclear hexacoordinate Ni(II) complexes with the ground electronic term 3B1g (3A2g in the regular octahedron) it proceeds along two intercepting straight lines allowing to predict the sign and magnitude of the D-parameter by knowing the X-ray structure alone; Dstr is constructed from the metal-ligand bond lengths. In hexacoordinate Co(II) complexes it is applicable only in the segment of the compressed bipyramid where the ground electronic term 4B1g is orbitally non-degenerate so that the spin Hamiltonian formalism holds true. The D vs Dstr correlation is strongly non-linear and it is represented by a set of decreasing exponentials. In tetracoordinate Co(II) complexes, on the contrary, the angular distortion from the regular tetrahedron is crucial so that the appropriate structural parameter Dstr is constructed of bond angles. All of these empirical correlations originate in the electronic structure of metal complexes that can be modelled by the generalized crystal-field theory. As the barrier to spin reversal in the single-molecule magnets is proportional to the D-value, for a rational tuning and/or prediction of the single-molecule magnetic behavior knowledge/prediction of the D-parameter is beneficial. In this review, we present the statistical processing of an extensive set of structural and magnetic data of Co(II) and Ni(II) complexes, which were published over the past 15 years. Magnetostructural D-correlations defined for this data set are reviewed in detail.

There have been several developments in the field of nanopore biosensor development and sequencing applications that address previous limitations that restricted widespread nanopore use. These innovations, paired with the large-scale commercialization of biological nanopore sequencing by Oxford Nanopore Technologies, are making these platforms a mainstay in contemporary research labs. Equipped with the ability to provide long and short-read sequencing information with quick turn-around times and simple sample preparation, nanopore sequencers are quickly improving our understanding of unsolved genetic, transcriptomic, and epigenetic problems. However, there remain some key obstacles that have yet to be improved. In this review, we provide a general introduction to nanopore sequencing principles, discussing biological and solid-state nanopore developments, obstacles to single-base detection, and library preparation considerations. We conclude with examples of important clinical applications to give perspective on the potential future of nanopore sequencing in the field of molecular diagnostics.

Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the N-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility.

Discovery of inhibitors for endothelial-related transcription factors can contribute to the development of angiogenic therapies that treat diseases ranging from cardiovascular to cancer. The role of transcription factor Vezf1 in vascular development and regulation of angiogenesis has been defined by several earlier studies. Through construction of a computational model for Vezf1, work here has identified a novel small molecule drug capable of inhibiting Vezf1 from binding to its cognate DNA binding site. Using structure-based design and virtual screening of the NCI Diversity Compound Library, 12 shortlisted compounds were tested for their ability to interfere with the binding of Vezf1 to DNA using electrophoretic gel mobility shift assays. We identified one compound, T4, which has an IC50 of 20uM. Using murine endothelial cells, MSS31, we tested the effect of T4 on endothelial cell viability and angiogenesis by using tube formation assay. Our data show that addition of T4 in cell culture medium does not affect cell viability at concentrations lower or equal to its IC 50 but strongly inhibits the network formation by MSS31 in the tube formation assays. Given its potential efficacy, this inhibitor has significant therapeutic potential in several human diseases raging from wound healing to cancer.