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/preprints201901.0198.v1
Subject:
Computer Science And Mathematics,
Information Systems
Keywords:
Dark Proteome, Molecular Structure, Homology Modelling
Online: 21 January 2019 (08:50:48 CET)
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/preprints201906.0091.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
apoptosis; cyclosaplin; molecular docking; protein kinases; Sandalwood
Online: 11 June 2019 (09:45:07 CEST)
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/preprints201807.0371.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
molecular simulation; membrane separations; ion-transport
Online: 20 July 2018 (04:24:45 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/preprints202009.0689.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Molecular docking; α-Pyrone; antileukemic; CRM1inhibitors
Online: 28 September 2020 (15:35:00 CEST)
ARTICLE
|
doi:10.20944/preprints202007.0126.v1
Subject:
Engineering,
Mechanical Engineering
Keywords:
Coarse Grain Models; Water Models; Nanoscale Evaporation; Nano Channels; Molecular Dynamics
Online: 7 July 2020 (11:03:25 CEST)
REVIEW
|
doi:10.20944/preprints202403.0405.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
DNA barcoding; Taxonomy; Biodiversity; Species identification; Molecular taxonomy; Cryptic species; Conservation biology
Online: 7 March 2024 (08:21:24 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
|
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)
REVIEW
|
doi:10.20944/preprints202110.0113.v1
Subject:
Physical Sciences,
Atomic And Molecular Physics
Keywords:
Factorization; molecular modeling; belief propagation; sum-product; local distribution theory
Online: 7 October 2021 (10:31:52 CEST)
COMMUNICATION
|
doi:10.20944/preprints202402.0107.v1
Subject:
Public Health And Healthcare,
Other
Keywords:
cardiovascular research; myeloperoxidase; Astringin; pkCSM; Molecular Docking
Online: 2 February 2024 (04:54:03 CET)
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/preprints201812.0173.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile; X-ray diffraction; DFT; molecular orbital calculations; fluorescence; docking; nNOS; fluorescent ligand
Online: 14 December 2018 (11:41:20 CET)
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/preprints202307.1164.v1
Subject:
Biology And Life Sciences,
Neuroscience And Neurology
Keywords:
Norepinephrine, Norepinephrine transporter, molecular dynamics, efflux, Gβγ subunit.
Online: 18 July 2023 (09:13:37 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/preprints202003.0455.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
COVID-19; Essential oil; Eucalyptol; Molecular docking
Online: 31 March 2020 (10:16:13 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/preprints201906.0279.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
molecular dynamics; phase-field; polycrystalline materials; phase transformation
Online: 27 June 2019 (05:56:10 CEST)
REVIEW
|
doi:10.20944/preprints202003.0103.v2
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
Coronavirus; SARS-CoV; MERS-CoV; serology; molecular diagnosis; reservoir; public health
Online: 19 May 2020 (04:13:19 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0396.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Pyrimidine; Homology Modelling; Pharmacophore Mapping; 3D-QSAR; Molecular Docking; ADMET; Drug Design
Online: 9 October 2023 (09:36:05 CEST)
REVIEW
|
doi:10.20944/preprints202012.0081.v3
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
dividing and conquering; caching; coarse graining; enhanced sampling; generalized solvation free energy; molecular simulation; local free energy landscape
Online: 4 March 2021 (09:54:42 CET)
ARTICLE
|
doi:10.20944/preprints202209.0236.v1
Subject:
Biology And Life Sciences,
Insect Science
Keywords:
Insect Biotechnology; molecular entomology; pest management; Sterile Insect Technique; sperm storage; transgenesis; Tribolium castaneum
Online: 16 September 2022 (03:02:52 CEST)
REVIEW
|
doi:10.20944/preprints202308.0434.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
In silico studies; drug discovery; SARS-CoV-2; molecular docking; virtual screening; molecular dynamics simulations; drug candidates; antiviral activity; receptor-ligand complex; drug design
Online: 4 August 2023 (11:11:21 CEST)
ARTICLE
|
doi:10.20944/preprints202403.1561.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Docking, GABA-AT, QSAR, Epilepsy, Molecular Dynamics, synthesis and in vivo
Online: 26 March 2024 (11:27:30 CET)
ARTICLE
|
doi:10.20944/preprints202004.0149.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
COVID-19; SARS-CoV-2; Mpro; Molecular docking; MM-GBSA
Online: 9 April 2020 (11:05:55 CEST)
ARTICLE
|
doi:10.20944/preprints202312.0487.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
heterocyclization; Michael addition; dithiomalondiamides; dithiolo[3,4-b]pyridines; DFT calculations; reaction mechanism studies; herbicide safeners; molecular docking; ADMET properties.
Online: 7 December 2023 (07:07:11 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/preprints202405.0035.v1
Subject:
Medicinal Chemistry,
Chemistry And Materials Science
Keywords:
Mycobacterial Polyketide Synthase; QSAR; Multiple Linear Regression; Docking; Molecular Dynamics Simulations
Online: 1 May 2024 (16:46:55 CEST)
ARTICLE
|
doi:10.20944/preprints201911.0071.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
NMDAR; amantadine; dansyl; fluorescent ligand; energy minima; molecular modelling; fluorescent bioassay
Online: 7 November 2019 (04:17:07 CET)
ARTICLE
|
doi:10.20944/preprints202205.0143.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Marburg virus disease (MVD); Vaccine design; Immunoinformatic; Molecular Docking Study.
Online: 10 May 2022 (14:16:20 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/preprints202403.0774.v1
Subject:
Chemistry And Materials Science,
Food Chemistry
Keywords:
Green extraction; Supramolecular solvent; Phenolic components; Molecular dynamic simulation; Confocal laser scanning microscopy; Prunella vulgaris.
Online: 13 March 2024 (10:02:17 CET)
COMMUNICATION
|
doi:10.20944/preprints202312.1376.v1
Subject:
Medicine And Pharmacology,
Cardiac And Cardiovascular Systems
Keywords:
heart fatty acid-binding protein; Morusin; molecular docking; FABP3; Resistomycin; pkCSM
Online: 19 December 2023 (09:45:41 CET)
ARTICLE
|
doi:10.20944/preprints202305.1546.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Oleanolic acid; phtalimidines; triazole; click chemistry; antibacterial activity; molecular docking
Online: 23 May 2023 (03:33:09 CEST)
ARTICLE
|
doi:10.20944/preprints202006.0326.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
2019-nCoV; 3CLpro protein; Cat's Claw; Uncaria tomentosa; Molecular Modeling
Online: 28 June 2020 (09:05:54 CEST)
ARTICLE
|
doi:10.20944/preprints202310.1193.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Racemic α-lipoic acid; zinc; metallcomplex, in silico, DFT calculation; molecular docking simulation; target proteins; diabetes
Online: 19 October 2023 (08:09:26 CEST)
REVIEW
|
doi:10.20944/preprints202404.0917.v1
Subject:
Public Health And Healthcare,
Other
Keywords:
Diabetes mellitus; periodontitis; type 1 diabetes mellitus; molecular mechanisms; cellular mechanisms; oral microbiota; host immune response; oxidative stress; periodontal disease
Online: 15 April 2024 (07:26:10 CEST)
ARTICLE
|
doi:10.20944/preprints202102.0397.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
pyrazolopyrimidinone; hydrazide-hydrazone; antitumor lead compound; cytotoxic activity; antiproliferative activity; molecular docking; epidermal growth factor receptor; G-quadruplex DNA; KRAS; circular dichroism
Online: 17 February 2021 (14:05:44 CET)
ARTICLE
|
doi:10.20944/preprints201803.0003.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
derivatives of N-phenylanthranilic acids; anti-inflammatory activity; flexible molecular docking; microsomal prostaglandin E synthase-1
Online: 1 March 2018 (04:58:58 CET)
ARTICLE
|
doi:10.20944/preprints201805.0085.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
7-acetamido-2-aryl-5-bromoindoles; trifluoroacetylation; cytotoxicity; apoptosis; tubulin polymerization; molecular docking
Online: 4 May 2018 (07:47:06 CEST)
ARTICLE
|
doi:10.20944/preprints202402.0731.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Benzofuran; Alzheimer’ s disease; AChEs; BChE; BACE1; docking study, Molecular dynamics simulations
Online: 13 February 2024 (10:43:07 CET)
ARTICLE
|
doi:10.20944/preprints202105.0348.v1
Subject:
Biology And Life Sciences,
Parasitology
Keywords:
Pistacia atlantica leaves; L. infantum; L. major; promastigote; antileishmanial; Masticadienonic acid, 3-Methoxycarpachromene; molecular docking.
Online: 14 May 2021 (15:36:40 CEST)
ARTICLE
|
doi:10.20944/preprints202109.0375.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
HIV-protease inhibitors; pseudo-symmetric core; heteroaryl carboxyamides; synthesis; biological screening; molecular modeling
Online: 22 September 2021 (10:44:16 CEST)
ARTICLE
|
doi:10.20944/preprints202010.0486.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
COVID-19; carnosine; angiotensin-converting enzyme 2 (ACE2); practitioner; molecular docking; modeling
Online: 23 October 2020 (10:44:07 CEST)
ARTICLE
|
doi:10.20944/preprints201811.0574.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
activity cliff; activity landscape plotter; epigenetics; docking; drug discovery; D-tools; molecular dynamics; Epi-polypharmacology; SmART; structure-activity relationships
Online: 26 November 2018 (07:14:05 CET)
ARTICLE
|
doi:10.20944/preprints202404.0885.v1
Subject:
Biology And Life Sciences,
Toxicology
Keywords:
aluminium diethylphosphinate; microplastics; organic pollutants; behavioural endpoints; molecular biomarkers
Online: 15 April 2024 (04:27:24 CEST)
ARTICLE
|
doi:10.20944/preprints201912.0374.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
alpha-fetoprotein; estrogens; selective estrogen receptor modulators; homology-based modeling; molecular docking; protein-ligand interaction; amino acid substitutions
Online: 29 December 2019 (08:08:23 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/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/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/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)
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/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/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/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/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/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/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)
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/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/preprints202309.1199.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
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:
Oncology And Oncogenics,
Medicine And Pharmacology
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:
Biochemistry And Molecular Biology,
Biology And Life Sciences
Keywords:
main protease (Mpro); ivermectin; nirmatrelvir; SARS-CoV-2; molecular docking; molecular dynamics
Online: 28 April 2024 (07:07:33 CEST)