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/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/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/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/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/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)
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/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/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/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/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/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/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/preprints202406.0194.v1
Subject:
Materials Science And Technology,
Chemistry And Materials Science
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/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/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/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/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
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/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/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/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/preprints202311.0729.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
formulation; nanosuspension; molecular dynamics
Online: 13 November 2023 (08:35:33 CET)
ARTICLE
|
doi:10.20944/preprints201902.0240.v1
Online: 26 February 2019 (12:38:17 CET)
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/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/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/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)
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/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)
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/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/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/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/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)
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/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/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/preprints202405.1831.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Lippia adoensis; Plasmodium falciparum; Leishmania donovani; Trypanosoma brucei; molecular networking; LC-MS analysis
Online: 28 May 2024 (11:28:34 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)
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)
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)
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/preprints202012.0280.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/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/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/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/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/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/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/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/preprints202408.0535.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
heterogeneous photo-Fenton-like; magnetite; degradation; azo dyes; molecular effects
Online: 8 August 2024 (12:38:56 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)
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/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/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)
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/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/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/preprints202409.0102.v1
Subject:
Forestry,
Biology And Life Sciences
Keywords:
Sect. Tuberculata; Morphology; Pollen morphology; Molecular systematics; Taxonomic revision
Online: 2 September 2024 (16:30:27 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/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/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)
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)
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/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/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
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/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/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)
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/preprints202405.0035.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
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/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/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/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)
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)
REVIEW
|
doi:10.20944/preprints202405.2016.v1
Subject:
Biology And Life Sciences,
Plant Sciences
Keywords:
salt stress; tolerance; morphological adaptation; photosynthesis; antioxidant defense; osmotic adjustment; proteins; molecular mechanisms
Online: 30 May 2024 (08:33:54 CEST)
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/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/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/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
|
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/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)