ARTICLE
|
doi:10.20944/preprints202310.0716.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Polystyrene; Activated carbon; Pyrolysis; Reactive molecular dynamics
Online: 11 October 2023 (17:25:09 CEST)
REVIEW
|
doi:10.20944/preprints202207.0108.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
membrane curvature; molecular dynamics; simulations; BAR domain; trafficking
Online: 7 July 2022 (04:19:42 CEST)
ARTICLE
|
doi:10.20944/preprints202101.0148.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
Contact angle; Molecular Dynamics; C sharp; hydrophobic; hydrophilic
Online: 8 January 2021 (11:41:35 CET)
REVIEW
|
doi:10.20944/preprints201908.0271.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
GPCRs; membrane protein; molecular dynamics; protein structure; drug design; biased-signaling pathway; allosteric sites
Online: 26 August 2019 (15:34:57 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0275.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Cloud infrastructure; Spark; Molecular Dynamics simulations; Drug design.
Online: 16 September 2021 (11:02:38 CEST)
ARTICLE
|
doi:10.20944/preprints201901.0097.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
2-Hydroxypropyl-β-cyclodextrin (HPβCD); Replica exchange molecular dynamics (REMD); Conformational change; Cavity self-closure
Online: 10 January 2019 (11:43:44 CET)
ARTICLE
|
doi:10.20944/preprints201811.0250.v1
Subject:
Physical Sciences,
Mathematical Physics
Keywords:
High-Throughput Molecular Dynamics (HTMD) simulations; Nosé-Hoover Chain (NHC); Canonical ensemble; Graphics Processing Units (GPUs).
Online: 9 November 2018 (15:26:49 CET)
ARTICLE
|
doi:10.20944/preprints202401.1836.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Malaria; Virtual Screening; Molecular Dynamics Simulation; Pharmacophore; Modelling; Ligand
Online: 25 January 2024 (14:26:11 CET)
ARTICLE
|
doi:10.20944/preprints202404.0426.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
CDK8; Cyclin C; Protein-protein interaction; Molecular dynamic simulation; Free energy calculation; Drug design
Online: 5 April 2024 (10:12:16 CEST)
REVIEW
|
doi:10.20944/preprints202308.1518.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
SARS-CoV-2; main protease; inhibitors; molecular modeling; molecular dynamics simulations; binding energy calculation; ADME properties; potential therapeutics; drug discovery
Online: 22 August 2023 (07:19:37 CEST)
ARTICLE
|
doi:10.20944/preprints202409.1346.v1
Subject:
Medicine And Pharmacology,
Cardiac And Cardiovascular Systems
Keywords:
cardiovascular disease; earthworm; lumbrokinase; molecular dynamics simulation; SOCS2; protein-protein interactions
Online: 18 September 2024 (09:16:43 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0032.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
BACE1; Alzheimer's disease; molecular dynamics simulations, SIE; MM-GBSA
Online: 1 June 2023 (04:57:06 CEST)
ARTICLE
|
doi:10.20944/preprints202401.0576.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
imbibition; shut-in pressure; wettability; micro-mechanism; molecular dynamics simulation
Online: 8 January 2024 (07:23:49 CET)
ARTICLE
|
doi:10.20944/preprints201812.0214.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
αβ motif; Abu; chlorotoxin; Cys; disulfide bond; insectotoxin; isosteric substitution; L-α-aminobutyric acid; molecular dynamics; Ser
Online: 18 December 2018 (04:46:38 CET)
ARTICLE
|
doi:10.20944/preprints202105.0011.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Annocatacin B; ND1 Subunit; Mitochondrial Respiratory Complex I; MRC-I; Molecular Dynamics Simulations; MD; Hirshfeld Charges; MM/PBSA
Online: 3 May 2021 (16:13:49 CEST)
REVIEW
|
doi:10.20944/preprints202402.1682.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
biopolymers; Molecular Dynamics Simulations; polymeric materials
Online: 29 February 2024 (11:39:32 CET)
ARTICLE
|
doi:10.20944/preprints201802.0138.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
molecular dynamics simulation; RNA-binding; rev protein; rev response element (RRE); HIV-virus.
Online: 21 February 2018 (16:57:27 CET)
ARTICLE
|
doi:10.20944/preprints202304.0012.v1
Subject:
Physical Sciences,
Chemical Physics
Keywords:
Molecular Dynamics; SARS-CoV-2 variants of concern; 3CLpro; viral load
Online: 3 April 2023 (07:25:07 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1143.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
photoisomerization; azobenzene; conjugated oligomer; molecular switch; chemisorbed monolayer; charge transfer; molecular modeling; organic electronics
Online: 16 August 2023 (10:28:19 CEST)
ARTICLE
|
doi:10.20944/preprints202311.0123.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
SARS-CoV-2; Spike protein; structural stability; Molecular dynamics simulations; Electric fields
Online: 2 November 2023 (08:12:44 CET)
ARTICLE
|
doi:10.20944/preprints201902.0240.v1
Online: 26 February 2019 (12:38:17 CET)
REVIEW
|
doi:10.20944/preprints202112.0092.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
deep eutectic solvents; computer simulation; quantum mechanics; molecular dynamics; machine leaning.
Online: 6 December 2021 (16:16:32 CET)
ARTICLE
|
doi:10.20944/preprints202409.0586.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
antimicrobial peptides; cardiovascular disease; molecular docking; molecular dynamics
Online: 9 September 2024 (09:17:15 CEST)
ARTICLE
|
doi:10.20944/preprints202203.0328.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Zika Virus; Flavonoids; Azadirachta indica; Molecular Docking; Molecular Dynamics Simulation; Binding free energy
Online: 24 March 2022 (09:31:59 CET)
ARTICLE
|
doi:10.20944/preprints201806.0039.v1
Subject:
Engineering,
Bioengineering
Keywords:
Protein A; Heptapeptide; M13 Phage-Display; ELISA; Fc; purification; docking; molecular dynamics simulations
Online: 4 June 2018 (12:03:52 CEST)
ARTICLE
|
doi:10.20944/preprints202304.1066.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
crocin; antioxidant properties; pulse radiolysis; gamma radiolysis; molecular simulation; mechanism.
Online: 27 April 2023 (09:55:53 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1190.v1
Subject:
Chemistry And Materials Science,
Electronic, Optical And Magnetic Materials
Keywords:
phase-change materials; synchrotron diffraction; first-principles molecular dynamics
Online: 16 June 2023 (08:26:05 CEST)
ARTICLE
|
doi:10.20944/preprints202410.2122.v1
Subject:
Physical Sciences,
Biophysics
Keywords:
DNA; SSB; molecular dynamics simulation; helical parameters; 5’ phosphate orientational dynamics; break site recognition
Online: 28 October 2024 (13:24:52 CET)
ARTICLE
|
doi:10.20944/preprints202305.0234.v1
Subject:
Engineering,
Mechanical Engineering
Keywords:
Molecular dynamics; LAMMPS; displacement cascade; defects
Online: 4 May 2023 (08:27:04 CEST)
ARTICLE
|
doi:10.20944/preprints202301.0076.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
COVID-19; drug repurposing; long COVID; molecular docking; molecular dynamics; SARS-CoV-2
Online: 4 January 2023 (09:38:47 CET)
ARTICLE
|
doi:10.20944/preprints202211.0067.v1
Subject:
Engineering,
Energy And Fuel Technology
Keywords:
Methane; adsorption; shale gas; coalbed methane; slit pore; carbon dioxide; modelling; Grand Canonical Monte Carlo; Molecular Dynamics.
Online: 3 November 2022 (03:38:20 CET)
ARTICLE
|
doi:10.20944/preprints202111.0406.v1
Online: 22 November 2021 (14:22:59 CET)
ARTICLE
|
doi:10.20944/preprints201909.0111.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Li2MnO3; Molecular dynamics; diffusion; delithiation
Online: 10 September 2019 (15:41:27 CEST)
ARTICLE
|
doi:10.20944/preprints201806.0150.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
molecular dynamics simulation; amorphous; physical stability; hydrogen-bond; molecular mobility; mixing energy; molecular interactions
Online: 11 June 2018 (10:24:14 CEST)
ARTICLE
|
doi:10.20944/preprints202410.0817.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
computational biology; drug discovery; molecular docking simulations; virtual screening; GPU acceleration; high-performance computing
Online: 10 October 2024 (15:16:02 CEST)
ARTICLE
|
doi:10.20944/preprints201807.0251.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
docking; epigenetics; epi-informatics; molecular interactions; molecular dynamics; natural products; flavonoids
Online: 14 July 2018 (17:45:16 CEST)
TECHNICAL NOTE
|
doi:10.20944/preprints202012.0179.v1
Subject:
Engineering,
Automotive Engineering
Keywords:
Python; Molecular Dynamics; Scientific Computing; Periodic Boundary Condition
Online: 8 December 2020 (06:47:59 CET)
ARTICLE
|
doi:10.20944/preprints201908.0223.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
LSD1; molecular inhibitors; thieno[3,2-b]pyrrole-5-carboxamide derivatives; Molecular docking; 3D-QSAR; Molecular dynamics simulations
Online: 21 August 2019 (09:54:43 CEST)
ARTICLE
|
doi:10.20944/preprints202111.0381.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Multi-scale molecular dynamics; IBI; CBNs
Online: 22 November 2021 (11:08:58 CET)
REVIEW
|
doi:10.20944/preprints202202.0154.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
computational chemistry; fragment screening; MD; MIP; molecular dynamics; molecular imprinting; molecularly imprinted polymer; simulation; template
Online: 10 February 2022 (14:37:50 CET)
REVIEW
|
doi:10.20944/preprints202009.0199.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
dissipative structure; energy conversion; mechanical work; self-oscillation; collective dynamics; autonomous motion; self-replication; autocatalysis; molecular motor; molecular robot
Online: 9 September 2020 (05:24:42 CEST)
ARTICLE
|
doi:10.20944/preprints202111.0088.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
Liquids; Confinement; Stress Relaxation; Molecular Dynamics; Hysteresis
Online: 3 November 2021 (14:56:25 CET)
REVIEW
|
doi:10.20944/preprints201904.0201.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
systems chemistry; systems protobiology; molecular dynamics; GARD; lipid world; micelle; origin of life
Online: 17 April 2019 (11:29:27 CEST)
ARTICLE
|
doi:10.20944/preprints202407.1381.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
molecular dynamics; infrared spectroscopy; methodology
Online: 17 July 2024 (13:30:55 CEST)
ARTICLE
|
doi:10.20944/preprints202012.0671.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
HPV; E7; variants; molecular dynamics simulation
Online: 25 December 2020 (16:05:04 CET)
ARTICLE
|
doi:10.20944/preprints202305.0678.v1
Subject:
Engineering,
Metallurgy And Metallurgical Engineering
Keywords:
Steel slag; CO2 sequestration; CCUS; Molecular dynamics simulation
Online: 10 May 2023 (03:51:50 CEST)
ARTICLE
|
doi:10.20944/preprints201804.0284.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
peptide; self-assembly; molecular dynamics; peptergency; beta structure
Online: 23 April 2018 (11:27:51 CEST)
ARTICLE
|
doi:10.20944/preprints202305.2049.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
carbon nanotube, polymer composite, molecular dynamics simulation, elastic modulus
Online: 30 May 2023 (05:01:48 CEST)
ARTICLE
|
doi:10.20944/preprints201806.0023.v2
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
molecular dynamics simulation; 17β-estradiol; DNA-aptamer; GROMACS; modeling
Online: 12 July 2018 (11:29:54 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1782.v1
Subject:
Computer Science And Mathematics,
Mathematical And Computational Biology
Keywords:
peptide; histones; docking; refinement; molecular dynamics; water
Online: 26 April 2024 (19:23:39 CEST)
ARTICLE
|
doi:10.20944/preprints202404.0302.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
biomaterials; chitosan; silk fibroin; molecular dynamics; intermolecular interactions; hydrogen bonds
Online: 3 April 2024 (14:02:27 CEST)
ARTICLE
|
doi:10.20944/preprints202401.1911.v1
Subject:
Chemistry And Materials Science,
Ceramics And Composites
Keywords:
Al2O3, Fracture Toughness, Density Functional Theory, Molecular Dynamics
Online: 26 January 2024 (11:55:29 CET)
ARTICLE
|
doi:10.20944/preprints201607.0050.v1
Subject:
Engineering,
Mechanical Engineering
Keywords:
Nanochannel; Molecular Dynamics Method; Nanoparticle, Argon; Boiling Process
Online: 18 July 2016 (10:37:40 CEST)
REVIEW
|
doi:10.20944/preprints202403.1612.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
rotavirus; viroplasm; cytoskeleton; microtubule; actin; molecular motors; lipid droplets; NSP5; NSP2; VP2; VP4
Online: 27 March 2024 (06:12:36 CET)
REVIEW
|
doi:10.20944/preprints202408.1390.v1
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
Ti-Al based alloys; structural materials; molecular dynamics; material data
Online: 19 August 2024 (17:16:47 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1606.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
molecular dynamic simulation; interplane distance; graphene; surface relaxation; surface reconstruction; packing density
Online: 23 August 2023 (04:40:21 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0178.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
molecular dynamics; functional particles; jamming; shear thickening; viscosity; diffusivity
Online: 9 September 2021 (11:45:32 CEST)
ARTICLE
|
doi:10.20944/preprints202408.1263.v1
Subject:
Medicine And Pharmacology,
Cardiac And Cardiovascular Systems
Keywords:
Network pharmacology; Heat Stress; Myocardial damage; Shikimic acid; Molecular docking; Molecular dynamics simulation
Online: 19 August 2024 (09:22:32 CEST)
ARTICLE
|
doi:10.20944/preprints202407.1251.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
α-glucosidase inhibitor; biaryl polyketides; molecular docking; molecular dynamics; nonaketide; setomimycin BGC
Online: 17 July 2024 (04:16:49 CEST)
ARTICLE
|
doi:10.20944/preprints201908.0238.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
aurora kinase A; molecular docking; DFT; MD simulation
Online: 23 August 2019 (05:01:40 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0654.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
SARS-CoV-2; viral variants; molecular tracing
Online: 29 July 2021 (12:23:23 CEST)
ARTICLE
|
doi:10.20944/preprints202401.2026.v1
Subject:
Engineering,
Mining And Mineral Processing
Keywords:
red mud; hydrochloric acid; desorption; density functional theory; molecular dynamics
Online: 29 January 2024 (12:33:32 CET)
ARTICLE
|
doi:10.20944/preprints202112.0254.v1
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
Peptides and proteins; Counterions; Ions; Carboxyls; Molecular dynamics; Force fields
Online: 15 December 2021 (11:14:28 CET)
ARTICLE
|
doi:10.20944/preprints202102.0427.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
molecular dynamics; diffusion; mass transport of water; polymer matrix
Online: 19 February 2021 (09:50:39 CET)
ARTICLE
|
doi:10.20944/preprints201812.0336.v1
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
complement factor H (CFH); molecular docking; molecular dynamics (MD) simulation; computational alanine scanning (CAS); experimental alanine scanning (EAS)
Online: 28 December 2018 (06:55:53 CET)
ARTICLE
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Aurora-A; Molecular dynamics simulation; Activation loop; Conformational dynamics
Online: 25 February 2021 (11:20:09 CET)
ARTICLE
|
doi:10.20944/preprints202309.0233.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
low density lipoproteins; hemoperfusion; azobenzene; adsorption; molecular dynamics
Online: 6 September 2023 (15:11:39 CEST)
ARTICLE
|
doi:10.20944/preprints202104.0699.v1
Subject:
Physical Sciences,
Acoustics
Keywords:
Molecular Dynamics; Graphene oxide; Simultaneous Detection
Online: 27 April 2021 (10:07:51 CEST)
ARTICLE
|
doi:10.20944/preprints201803.0265.v1
Subject:
Chemistry And Materials Science,
Surfaces, Coatings And Films
Keywords:
lubricant additives; boundary lubrication; ab initio molecular dynamics; tribochemistry; organophosphorus additives
Online: 30 March 2018 (09:57:07 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0948.v1
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
Aluminum electrolysis; Molecular Dynamics; Viscosity; Conductivity
Online: 26 April 2023 (03:46:16 CEST)
ARTICLE
|
doi:10.20944/preprints202105.0307.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Clonorchis sinensis; cathepsin D; aspartic peptidase; molecular dynamics simulation; pH effect; flap dynamics
Online: 13 May 2021 (14:03:32 CEST)
ARTICLE
|
doi:10.20944/preprints202302.0059.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
hSERT; comprehensive molecular dynamics (MD) simulation; drug design; MM/GBSA
Online: 3 February 2023 (06:16:06 CET)
ARTICLE
|
doi:10.20944/preprints202408.0976.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Pseudo-Endocannabinoid Receptors; Cannabis; Cannabidiol; Computational Biology; Induced-Fit Docking; Molecular Dynamic Simulations
Online: 16 August 2024 (03:05:49 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1428.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
Angiotensin converting enzyme II; Polystyrene; Molecular dynamics simulation; Adsorption behaviors; Biochips
Online: 19 May 2023 (10:20:13 CEST)
ARTICLE
|
doi:10.20944/preprints202406.0382.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Vector Dynamics; Molecular Surveillance; Climate Change; Real-Time PCR; Vector-Borne Diseases; Epidemiology
Online: 7 June 2024 (02:48:41 CEST)
ARTICLE
|
doi:10.20944/preprints201810.0409.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
molecular dynamics; crystal growth; Avrami coefficients; Pt-Pd alloy
Online: 18 October 2018 (10:02:21 CEST)
ARTICLE
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
mechanical properties; graphene; hexagonal boron nitride; van der Waalsheterostructures; molecular dynamics
Online: 8 April 2019 (11:45:10 CEST)
ARTICLE
|
doi:10.20944/preprints202410.2039.v1
Subject:
Chemistry And Materials Science,
Paper, Wood And Textiles
Keywords:
cellulose spectroscopy; light absorption; crystallinity; reversed double-beam photoacoustic spectroscopy; molecular dynamics
Online: 25 October 2024 (13:30:30 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1356.v1
Subject:
Chemistry And Materials Science,
Electrochemistry
Keywords:
Lithium Metal Battery; Electrolyte Solvation Structure; Battery Interphase; LiDFTFSI; Hybrid Molecular Dynamics
Online: 19 April 2024 (15:23:37 CEST)
ARTICLE
|
doi:10.20944/preprints202410.2046.v1
Subject:
Biology And Life Sciences,
Agricultural Science And Agronomy
Keywords:
Porous clays; Lemon essential oil; Natural Biopesticides; Environmental sustainability; Molecular interactions; Bioinformatics analysis
Online: 28 October 2024 (10:29:35 CET)
ARTICLE
|
doi:10.20944/preprints202011.0292.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Alzheimer's disease; BACE1; Molecular dynamics; MM/GBSA; Inhibitors; Drug likeness; Ligand efficiency, Kd.
Online: 10 November 2020 (09:10:50 CET)
ARTICLE
|
doi:10.20944/preprints202409.0689.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
molecular dynamics simulation; protein; single amino acid substitution; protein local physicochemical environment; tensors; variant effect prediction; FireProtDB
Online: 9 September 2024 (12:43:25 CEST)
ARTICLE
|
doi:10.20944/preprints202402.1010.v1
Subject:
Chemistry And Materials Science,
Metals, Alloys And Metallurgy
Keywords:
Multicomponent alloys; High-entropy alloys; Amorphous alloys; Valence electron concentration; Circular metals; Ab initio molecular dynamics simulations
Online: 19 February 2024 (07:48:57 CET)
REVIEW
|
doi:10.20944/preprints202205.0171.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
principal component analysis; collective variables; molecular dynamics; energy landscape; solvent effects; linear response theory; independent component analysis
Online: 12 May 2022 (10:53:37 CEST)
REVIEW
|
doi:10.20944/preprints202408.0272.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Protein Dynamics; Structural Biology; Molecular Dynamics; Allosteric Regulation; Enzyme Catalysis; Artificial Intelligence; Protein Folding; Conformational Changes
Online: 6 August 2024 (04:44:33 CEST)
ARTICLE
|
doi:10.20944/preprints202306.2214.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Neurotensin receptor 1; molecular dynamic simulation; signal transduction; selective interaction
Online: 30 June 2023 (10:36:29 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0042.v1
Subject:
Engineering,
Mechanical Engineering
Keywords:
bilayer graphene; in-plane and cross-plane thermal conductivities; non-equilibrium molecular dynamics; anisotropic thermal transport
Online: 2 October 2023 (05:09:39 CEST)
ARTICLE
|
doi:10.20944/preprints201910.0177.v1
Subject:
Chemistry And Materials Science,
Electrochemistry
Keywords:
oxide ion conductivity; perovskite oxide; molecular dynamics simulation; ceramics electrolyte
Online: 16 October 2019 (04:55:22 CEST)
ARTICLE
|
doi:10.20944/preprints202307.0556.v1
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
multi-scale model; CNT/NBR composites; molecular dynamics; finite element analysis; friction coefficient
Online: 10 July 2023 (07:10:48 CEST)
ARTICLE
|
doi:10.20944/preprints201801.0072.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
interface structure; molecular dynamics; diffusion coefficient; uniaxial tension; orientation
Online: 9 January 2018 (03:27:22 CET)
ARTICLE
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
COVID-19; SARS-CoV-2; 3CLpro; PLpro; RdRp; AAK1; inhibitor; dock; molecular dynamics
Online: 15 March 2020 (02:34:14 CET)
ARTICLE
|
doi:10.20944/preprints202306.1963.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Glioblastoma Multiform (GBM); Cancer Stem Cella (CSC); Molecular Dynamics Simulation; In-silico; Phytochemical Screening; FOXM1; ADMET
Online: 28 June 2023 (08:23:27 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0295.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
SARS-CoV-2 spike protein; ACE2 host receptor; nanobodies; molecular dynamics; mutational sensitivity; binding free energy; allosteric interactions; signal transmission
Online: 13 July 2021 (11:18:02 CEST)
ARTICLE
|
doi:10.20944/preprints202202.0349.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Hypoxia-inducible factor; cancer; hypoxia; drug discovery; medicinal chemistry; virtual screening; molecular dynamics simulation; MM-PBSA; Drug discovery
Online: 28 February 2022 (08:40:24 CET)
ARTICLE
|
doi:10.20944/preprints202312.1490.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Atomic force microscope; friction force microscope; classical molecular dynamics; friction; stick-slip motion
Online: 20 December 2023 (12:16:58 CET)
ARTICLE
|
doi:10.20944/preprints202403.0578.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
Car– Parrinello molecular dynamics; graphene nanopores; hexagonal boron nitride nanopores; structure of water; partial ion dehydration; water desalination
Online: 11 March 2024 (18:12:33 CET)
ARTICLE
|
doi:10.20944/preprints202409.0437.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Molecular docking; Molecular dynamics; Toxicity; ADMET; Matched molecular pairs
Online: 5 September 2024 (12:36:13 CEST)
ARTICLE
|
doi:10.20944/preprints202402.0574.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
molecular dynamics simulation; quantum-chemical semiempirical methods, Landau-Ginzburg-Devonshire theory; polarization; nanoscale ferroelectrics; polymers thin films; PVDF; PVDF-TrFE; homogeneous switching; switching time; coercive field; graphene; composites; heterostructures
Online: 9 February 2024 (10:57:21 CET)
ARTICLE
|
doi:10.20944/preprints202009.0005.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
mink astrovirus; molecular diagnostics; molecular polymorphism; phylogenetics
Online: 1 September 2020 (11:18:15 CEST)
ARTICLE
|
doi:10.20944/preprints202206.0144.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Molecular docking; molecular dynamics; pharmacophore; molecular modeling; XIAP protein; protein inhibitor; anticancer activity
Online: 9 June 2022 (11:08:29 CEST)