ARTICLE
|
doi:10.20944/preprints202311.0729.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
formulation; nanosuspension; molecular dynamics
Online: 13 November 2023 (08:35:33 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/preprints201911.0344.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
bulk metallic glass; molecular dynamic simulation
Online: 27 November 2019 (10:28:48 CET)
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/preprints201910.0174.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
AQP3 protein; molecular docking; molecular dynamics; MM-GBSA analysis; pharmacophore-based filter
Online: 16 October 2019 (04:37:31 CEST)
ARTICLE
|
doi:10.20944/preprints202002.0308.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
SARS-CoV-2; COVID-19; 3CL protease; molecular docking; molecular dynamics and simulations
Online: 23 February 2020 (02:17:46 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/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/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/preprints202012.0280.v1
Subject:
Biology And Life Sciences,
Food Science And Technology
Keywords:
Thaumatin, sweet protein, molecular farming, natural sweeteners
Online: 11 December 2020 (12:56:40 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)
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)
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/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/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/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
|
doi:10.20944/preprints202306.0665.v1
Subject:
Chemistry And Materials Science,
Polymers And Plastics
Keywords:
Molecular Dynamics; polyelectrolytes; polymerization; self-assembly; graph theory
Online: 9 June 2023 (04:20:41 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/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
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
3,4-dimethoxy-β-nitrostyrene derivatives; antimicrobial agent; PTP1B; molecular docking
Online: 20 July 2020 (11:31:48 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
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/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/preprints202406.0194.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
engineered artificial minerals (EnAM); lithium battery recycling; XANES; EPMA; molecular dynamic simulation
Online: 4 June 2024 (12:56:07 CEST)
ARTICLE
|
doi:10.20944/preprints202001.0109.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Alzheimer’s disease; curcumin; network pharmacology; molecular simulation; neurodegeneration; TrkB/PI3K signaling; autophagy
Online: 11 January 2020 (13:53:12 CET)
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/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/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/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/preprints202309.1706.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
isoxazolidine derivatives; 1,3-dipolar cycloaddition; α-aryl-N-methyl nitrones; Density Functional Theory (DFT); Electron Localization Function (ELF); CDFT indices; docking; molecular dynamics; EGFR; binding energy
Online: 26 September 2023 (04:37:56 CEST)
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)
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/preprints202408.2012.v1
Subject:
Biology And Life Sciences,
Other
Keywords:
Herbacetin; (-)-Epicatechin; KATII inhibition; molecular docking; Molecular dynamic
Online: 28 August 2024 (09:37:19 CEST)
ARTICLE
|
doi:10.20944/preprints202404.0644.v1
Subject:
Medicine And Pharmacology,
Obstetrics And Gynaecology
Keywords:
aging; inflammation; endometrium cells; molecular markers; molecular targets
Online: 9 April 2024 (11:49:25 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1856.v1
Subject:
Biology And Life Sciences,
Parasitology
Keywords:
chalcones; anti-leishmanial activity; molecular docking; molecular dynamic
Online: 28 August 2023 (10:27:43 CEST)
ARTICLE
|
doi:10.20944/preprints202308.1503.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
molecular dynamic simulations; molecular docking; neuroprotection; acetylcholinesterase; zebrafish
Online: 22 August 2023 (08:58:41 CEST)
ARTICLE
|
doi:10.20944/preprints201804.0016.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
colorectal cancer; gene expression; molecular classification; molecular subtyping
Online: 2 April 2018 (09:55:26 CEST)
ARTICLE
|
doi:10.20944/preprints202408.1282.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Cataract; CRYGD; Molecular docking; Molecular dynamics; Crystallin; Protein aggregation
Online: 19 August 2024 (09:15:05 CEST)
ARTICLE
|
doi:10.20944/preprints201902.0064.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Dopamine receptors, Molecular Docking, Molecular Dynamics, Receptor-Ligand Interactions
Online: 6 February 2019 (13:54:13 CET)
ARTICLE
|
doi:10.20944/preprints202308.0933.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
PDAC; precision medicine; gene alterations; molecular profiling; molecular targeted therapies
Online: 11 August 2023 (11:06:09 CEST)
ARTICLE
|
doi:10.20944/preprints202304.0254.v1
Subject:
Biology And Life Sciences,
Toxicology
Keywords:
cancer cells; quinones; mTOR; antiproliferative activity; molecular descriptors; molecular docking
Online: 12 April 2023 (07:57:34 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0395.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Melatonin; molecular modelling; adsorption; clays; modified drug release; molecular dynamics
Online: 19 July 2021 (08:44:04 CEST)
ARTICLE
|
doi:10.20944/preprints202002.0383.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Salmonella; antibiotic resistance; immunoinformatic; epitope; molecular docking; molecular dynamics simulation
Online: 26 February 2020 (01:56:41 CET)
ARTICLE
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
USP14; molecular docking; molecular dynamic simulation; cancer; ubiquitin; drug discovery
Online: 23 December 2019 (12:36:38 CET)
REVIEW
|
doi:10.20944/preprints201810.0360.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Molecular Dynamics, CoSolvent Molecular Dynamics, Drug design, Fragment Screening, Docking
Online: 16 October 2018 (12:15:17 CEST)
REVIEW
|
doi:10.20944/preprints202406.1137.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Potassium channel; Kv7; KCNQ; Molecular docking; Molecular Dynamics; Antiepileptic; Epileptic Encephalopathy
Online: 17 June 2024 (12:16:18 CEST)
ARTICLE
|
doi:10.20944/preprints202312.2167.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Molecular diffusion; Electro Fluid Dynamic Atomization; Sodium Alginate; Molecular weight; Biopolymers
Online: 28 December 2023 (15:04:13 CET)
ARTICLE
|
doi:10.20944/preprints202310.0918.v1
Subject:
Medicine And Pharmacology,
Hematology
Keywords:
drug sensitivity scores; molecular modeling; molecular docking; four-parameter logistic curve
Online: 16 October 2023 (11:38:46 CEST)
ARTICLE
|
doi:10.20944/preprints202002.0062.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
Integrase; HIV-1; Naturally occurring polymorphism; diversity; Molecular Modelling; Molecular Docking
Online: 5 February 2020 (11:02:15 CET)
ARTICLE
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
azolines synthesis; quorum sensing; Chromobacterium violaceum CV026; molecular docking; molecular dynamics
Online: 6 May 2019 (08:59:08 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)
ARTICLE
|
doi:10.20944/preprints201610.0016.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
molecular dynamics simulation; virtual screening; molecular docking; prostate cancer; caveolin-1
Online: 7 October 2016 (12:09:06 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0055.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
Molecular magnetic material; nickel-radical molecular complex; mixed spin-(1/2, 1) Heisenberg dimer; molecular qubit; room-temperature entanglement
Online: 1 March 2024 (18:22:49 CET)
ARTICLE
|
doi:10.20944/preprints202207.0244.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
Computational Atomic; Molecular Physics
Online: 18 July 2022 (03:30:21 CEST)
ARTICLE
|
doi:10.20944/preprints201902.0240.v1
Online: 26 February 2019 (12:38:17 CET)
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/preprints202310.0991.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Mori Folium; Eucommiae Cortex; immunosuppression; network pharmacology; molecular docking; molecular dynamics simulations
Online: 17 October 2023 (05:46:14 CEST)
ARTICLE
|
doi:10.20944/preprints202102.0087.v1
Subject:
Physical Sciences,
Condensed Matter Physics
Keywords:
Environmental molecular beam; molecular dynamics; phase transition; secondary organic aerosol; sorption kinetics
Online: 2 February 2021 (13:08:44 CET)
REVIEW
|
doi:10.20944/preprints202012.0700.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
renal progenitors; molecular mechanisms; kidney injury; single cell RNA sequencing; molecular signature
Online: 28 December 2020 (12:40:17 CET)
ARTICLE
|
doi:10.20944/preprints201807.0069.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation
Online: 4 July 2018 (10:46:45 CEST)
ARTICLE
|
doi:10.20944/preprints202410.1416.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
HPV; IVT; mRNA; multi-epitope vaccine; molecular docking; molecular dynamics simulation; immune simulation
Online: 17 October 2024 (16:59:45 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/preprints202210.0302.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
poxviruses; monkeypox virus; envelope proteins; drug repurposing; bioactive phytochemicals; molecular docking, molecular simulation
Online: 20 October 2022 (09:32:02 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/preprints202004.0439.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
SARS-CoV-2; COVID-19; spike glycoprotein; variability; molecular docking; molecular dynamics; inhibitors
Online: 24 April 2020 (11:42:01 CEST)
ARTICLE
|
doi:10.20944/preprints202004.0334.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
SARS-COV-2; folding/unfolding; antiparasitic; molecular docking; molecular dynamics; COVID-19; Ivermectin
Online: 19 April 2020 (06:56:09 CEST)
ARTICLE
|
doi:10.20944/preprints201805.0133.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
antioxidant potential; molecular docking; molecular descriptors; binding free energy; free radicals; oxidative stress
Online: 8 May 2018 (15:38:38 CEST)
ARTICLE
|
doi:10.20944/preprints201709.0154.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
penetration enhancement effect; molecular mechanism; coarse grain molecular dynamics; menthol; borneol; 5-FU
Online: 29 September 2017 (12:39:49 CEST)
ARTICLE
|
doi:10.20944/preprints202407.1491.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Life origin; molecular evolution; abiogenesis
Online: 18 July 2024 (11:10:03 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)
SHORT NOTE
|
doi:10.20944/preprints202406.0924.v2
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
benzothiazole; benzoxazole; antidiabetic; molecular docking
Online: 16 July 2024 (14:52:48 CEST)
REVIEW
|
doi:10.20944/preprints202308.0706.v2
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
Interferon; Innate; Adaptive; Genetic; Molecular
Online: 26 September 2023 (11:35:53 CEST)
ARTICLE
|
doi:10.20944/preprints202307.0197.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
molecular dynamics; polymorph; thermal decomposition
Online: 4 July 2023 (11:34:06 CEST)
ARTICLE
|
doi:10.20944/preprints202208.0049.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
molecular dynamis; spinels; water adsorption
Online: 2 August 2022 (08:18:40 CEST)
ARTICLE
|
doi:10.20944/preprints202111.0406.v1
Online: 22 November 2021 (14:22:59 CET)
REVIEW
|
doi:10.20944/preprints202107.0506.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Drug repositioning; Molecular modelling; Beauvericin
Online: 22 July 2021 (07:48:33 CEST)
REVIEW
|
doi:10.20944/preprints202103.0144.v2
Subject:
Biology And Life Sciences,
Anatomy And Physiology
Keywords:
bioluminescence; molecular evolution; photoproteins; photobiology
Online: 10 May 2021 (16:02:22 CEST)
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/preprints201901.0307.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
molecular docking; fluoroquinolones; antimicrobial activity
Online: 30 January 2019 (09:31:52 CET)
ARTICLE
|
doi:10.20944/preprints201808.0409.v3
Subject:
Biology And Life Sciences,
Animal Science, Veterinary Science And Zoology
Keywords:
bioinvasion; molecular markers; fanworm; biofouling
Online: 27 August 2018 (05:59:35 CEST)
ARTICLE
|
doi:10.20944/preprints202312.0845.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
oncogene promotor; c-MYC; G-quadruplex; thiazole peptide; molecular docking; molecular dynamics; MM/GBSA
Online: 13 December 2023 (10:55:36 CET)
ARTICLE
|
doi:10.20944/preprints202309.1917.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Mycobacterium; Antibiotic resistance; Drug re-purposing; MbtA; Siderophores; Molecular Docking; Molecular Dynamics; PCA analysis
Online: 28 September 2023 (13:28:39 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1199.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
protein-protein interaction; fragment molecular orbital method; polo-like kinase 1; molecular dynamics simulation
Online: 19 September 2023 (03:58:32 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/preprints202102.0014.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
canine distemper virus; signaling lymphocytic activation molecule; fragment molecular orbital calculation; molecular dynamics simulation
Online: 1 February 2021 (11:29:27 CET)
ARTICLE
|
doi:10.20944/preprints201912.0083.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
hydrogenases; hydrogen fuel cells; homology modeling; fes clusters; transmembrane helices; molecular docking; molecular tunnels
Online: 6 December 2019 (11:47:06 CET)
ARTICLE
Subject:
Computer Science And Mathematics,
Mathematical And Computational Biology
Keywords:
c-src-tyrosine kinase; QSAR; molecular descriptors; virtual screening; drug discovery; cancer; molecular docking
Online: 25 October 2019 (11:21:43 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1963.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
sarcoma; soft tissue sarcoma; bone sarcoma; diagnostics; pathology; molecular test; molecular methods; next-generation sequencing
Online: 30 April 2024 (07:46:23 CEST)
ARTICLE
|
doi:10.20944/preprints202404.1825.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
main protease (Mpro); ivermectin; nirmatrelvir; SARS-CoV-2; molecular docking; molecular dynamics
Online: 28 April 2024 (07:07:33 CEST)
ARTICLE
|
doi:10.20944/preprints202311.1727.v3
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Alendronate; COVID-19; Minodronate; MM-GBSA; Molecular docking; Molecular dynamics; RdRp; SARS-CoV-2; Virtual screening; Zoledronate
Online: 26 February 2024 (13:51:28 CET)
ARTICLE
|
doi:10.20944/preprints202304.0619.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
wound healing; natural compound; excisional mouse model; molecular docking; dynamic molecular; caryophyllene; cytokines; digital histology
Online: 20 April 2023 (07:42:54 CEST)
REVIEW
|
doi:10.20944/preprints202208.0220.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Molecular switches; oncolytic vectors; patient-specific ubiquitous mutations; targeted therapy; multi-region sequencing; molecular biology
Online: 11 August 2022 (11:50:12 CEST)
REVIEW
|
doi:10.20944/preprints202206.0402.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Bacillus nattokinase; Physiological and biochemical characteristics; Molecular structure; Molecular modifcation; Functional food and clinical application
Online: 29 June 2022 (09:39:07 CEST)
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)
ARTICLE
|
doi:10.20944/preprints202108.0359.v2
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
1, 2, 4-Triazine; Lanosterol 14a-demethylase (CYP51); Drug Resistance; Molecular Docking; Molecular Dynamic Simulation.
Online: 17 August 2021 (12:27:02 CEST)