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/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/preprints201812.0336.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:
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/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/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/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/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/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/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/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
|
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/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/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/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
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/preprints202404.1782.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/preprints201901.0086.v1
Subject:
Business, Economics And Management,
Finance
Keywords:
Quinoxaline Analogs, Synthesis, Thymidine phosphorylase inhibition, Molecular docking
Online: 9 January 2019 (13:23:49 CET)
ARTICLE
|
doi:10.20944/preprints202402.1735.v1
Subject:
Medicine And Pharmacology,
Gastroenterology And Hepatology
Keywords:
MASLD; liver; onion; nutraceutics; in silico research; molecular docking.
Online: 29 February 2024 (12:02:44 CET)
COMMUNICATION
|
doi:10.20944/preprints202407.0909.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Indoles; sulfonamides; Molecular docking; Tyrosinase; Antioxidant
Online: 11 July 2024 (12:41:11 CEST)
ARTICLE
|
doi:10.20944/preprints201911.0375.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
synthesis; 2-mercaptabezimidazole; sulfonamide; molecular docking study; α-amylase; sa
Online: 29 November 2019 (10:28:22 CET)
ARTICLE
|
doi:10.20944/preprints201909.0130.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Synthesis; triazinoindole; thiosemicarbazide; alpha-glucosidase; molecular docking study; SAR
Online: 13 September 2019 (10:54:30 CEST)
BRIEF REPORT
|
doi:10.20944/preprints202002.0242.v2
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
COVID-19; molecular docking; HIV protease inhibitor; nucleotide analogues
Online: 29 February 2020 (12:43:40 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/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/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/preprints202311.0509.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
CFTR; cystic fibrosis; cystic fibrosis transmembrane conductance regulator; docking; molecular dynamics; curcumin; CFTR modulators
Online: 8 November 2023 (04:12:50 CET)
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/preprints202408.1423.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Parkinson; Antiaris Africana; Phenolic Compound; Molecular docking; network pharmacology
Online: 20 August 2024 (15:32:35 CEST)
ARTICLE
|
doi:10.20944/preprints202309.2178.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
leucyl-aminopeptidase; Bacillus cereus; expression; homology modeling; molecular docking
Online: 2 October 2023 (11:18:37 CEST)
ARTICLE
|
doi:10.20944/preprints202311.1539.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Molecular docking; Clitoria ternatea; CYP51 virulence factor; Candida albicans; oral candidiasis; anti-fungal
Online: 24 November 2023 (02:54:50 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/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/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/preprints202004.0079.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
COVID-19; Nigella Sativa; 6LU7; 2GTB; molecular docking; MOE software
Online: 7 April 2020 (08:58:42 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0462.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
London dispersion; ketone complexes; density functional theory; hydrogen bonds; molecular recognition; vibrational spectroscopy; gas phase; benchmark
Online: 20 July 2021 (16:06:47 CEST)
ARTICLE
|
doi:10.20944/preprints202301.0305.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Covid-19; Deoxy-D-glucose; molecular docking; ADMET
Online: 17 January 2023 (09:32:43 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/preprints201803.0050.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
carboxamide; carbohydrazine; antibacterial; antifungal; molecular docking; Schiff base; NMR; IR
Online: 7 March 2018 (05:11:10 CET)
ARTICLE
|
doi:10.20944/preprints202403.1884.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Natural products; Molecular Docking, Antiviral Activity; SARS-CoV-2; Cell Proliferation Inhibition
Online: 1 April 2024 (11:54:06 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/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)
COMMUNICATION
|
doi:10.20944/preprints202312.1188.v1
Subject:
Medicine And Pharmacology,
Neuroscience And Neurology
Keywords:
Alzheimer's disease; Molecular Docking; Hypericin; BACE1; ABAD (3-hydroxyacyl-CoA dehydrogenase type II
Online: 15 December 2023 (14:59:46 CET)
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)
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/preprints202106.0387.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
3-Acetyl indole; Biological Evaluations; Molecular Docking; thioglycollic acid; ethylene diamine and hydrazine hydrate
Online: 15 June 2021 (08:57:00 CEST)
ARTICLE
|
doi:10.20944/preprints202409.1721.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Cirsii japonicum; network pharmacology; anti-inflammatory activity; molecular docking; cellular experiment
Online: 23 September 2024 (11:56:21 CEST)
REVIEW
|
doi:10.20944/preprints202304.1239.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Cervical cancer; Human papillomavirus (HPV); Photodynamic therapy (PDT); Squamous in-traepithelial neoplasia; Bibliometric analysis; Molecular Docking; Fullerene
Online: 30 April 2023 (02:31:30 CEST)
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)
ARTICLE
|
doi:10.20944/preprints202311.1133.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
glutathione; tripeptides; ultrasonic relaxation spectroscopy; molecular docking; self-association; proton-transfer
Online: 17 November 2023 (04:32:02 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/preprints202212.0329.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Mixed-Ligands; DFT Calculations; HOMO; LUMO; Antimicrobial; Antioxidant Assays; and Molecular Docking Analysis
Online: 19 December 2022 (07:43:08 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/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/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/preprints201901.0062.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
small molecule; ligand; receptor; docking; molecular dynamics; DNA repair; inhibition; PCNA; ADME; toxicology
Online: 8 January 2019 (11:10:26 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/preprints202111.0568.v2
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
Graptopetalum paraguayense E. Walter; anti-HSV activities; hydroxybenzoic (phenolic) acids; molecular docking; DFT.
Online: 15 December 2021 (10:58:46 CET)
ARTICLE
|
doi:10.20944/preprints202410.2009.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
antifungal activity; Candida glabrata; 5,6-dihydrotetrazolo[1,5-c]quinazolines; molecular docking; toxicity; QSAR
Online: 25 October 2024 (09:38:39 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/preprints202003.0349.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
novel coronavirus; COVID-19; protease; molecular docking; drug designing; ADME; drug repurposing
Online: 23 March 2020 (09:47:49 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/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/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/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/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/preprints202408.0987.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
HPV-16, Molecular Docking, Artificial Intelligence, Ethnobotany, Natural Compounds, Antiviral Agents, Luteolin, Apigenin, Pharmacological Screening, Ethnopharmacology, Computer Simula-tions, Laborator
Online: 14 August 2024 (09:07:36 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0141.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
A549 lung cancer; nanoparticles; cell-penetration, drug affinity, dissociation constants; molecular docking; antibacterial; hydroxychloroquine
Online: 2 August 2023 (04:54:14 CEST)
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/preprints202408.1279.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Network pharmacology; Molecular docking; In vitro experiments; Underlying mechanism; The formula Chong-Lou-Yao-Fang; Traditional Naxi herbal formula; Liver cancer
Online: 20 August 2024 (05:08:51 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/preprints202311.1542.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
IL-1R; Interleukin– 1 receptor; Il-1 receptor; Glycyrrhiza glabra; Licorice; Flavonoid; Inflammation; Periodontitis; Molecular docking; In silico
Online: 24 November 2023 (02:39:37 CET)
ARTICLE
|
doi:10.20944/preprints202310.1652.v1
Subject:
Chemistry And Materials Science,
Applied Chemistry
Keywords:
indanone; thio-carbohydrazones; isatin; metals-synthesis-organometallics; computational study; molecular docking; antimicrobial activity
Online: 26 October 2023 (07:09:46 CEST)
ARTICLE
|
doi:10.20944/preprints202402.1760.v1
Subject:
Biology And Life Sciences,
Food Science And Technology
Keywords:
straw mushroom; peptides from triple enzymatically hydrolyzed straw mushroom proteins; molecular docking; UPLC-Q-TOF-MS/MS; T1R1/T1R3
Online: 1 March 2024 (08:22:33 CET)
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/preprints202408.1765.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Molecular Docking; HPV-16; TP-53; pRb; APOBEC; Apigenin; Luteolin; Protein-Protein Interac-tion; High-Performance Computing (HPC); Oncoprotein E6
Online: 26 August 2024 (11:33:11 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/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/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/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)