ARTICLE
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doi:10.20944/preprints202408.1707.v1
Subject:
Applied Physics,
Physical Sciences
Keywords:
Electrofreezing; water; electrodes; MD Al6061 T6; Laser Shock Processing
Online: 23 August 2024 (08:25:59 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1739.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
pressure temperature; ZnO; MD; Chemical Bonds
Online: 27 September 2023 (02:29:58 CEST)
ARTICLE
|
doi:10.20944/preprints202302.0282.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
PTEN; SHIP2; C2 domain; Ptase domain; MD
Online: 16 February 2023 (09:22:30 CET)
ARTICLE
|
doi:10.20944/preprints202310.1802.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
diabetes; terpenes; docking; MD simulation; MM-GBSA; DFT
Online: 27 October 2023 (11:50:06 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/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/preprints202301.0260.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
host-guest inclusion strategy; pyrolysis decomposition; ReaxFF-MD; reaction rate
Online: 16 January 2023 (02:17:12 CET)
ARTICLE
|
doi:10.20944/preprints202206.0348.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Naltrexone; mu-opioid receptor; MD simulations; MMGBSA; binding free energy
Online: 27 June 2022 (04:09:30 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0039.v1
Subject:
Biology And Life Sciences,
Biophysics
Keywords:
Mixed-chain lipids; Neutron scattering; X-ray scattering; MD simulations
Online: 1 July 2021 (22:26:58 CEST)
ARTICLE
|
doi:10.20944/preprints201808.0532.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
MDR transporters; MATE family; NorM; MD simulation; loops; sodium ions
Online: 30 August 2018 (14:43:53 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0232.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
Colon Cancer; Apoptosis; BMAP-27; Peptide therapy; Molecular Docking; MD-Simulation
Online: 2 August 2023 (13:22:18 CEST)
ARTICLE
|
doi:10.20944/preprints202112.0475.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
heme distortion; pocket rigidity; protein environment; hemoglobin; myoglobin; MD simulation; ONIOM
Online: 29 December 2021 (23:52:57 CET)
ARTICLE
|
doi:10.20944/preprints202003.0466.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
COVID-19; SARS-CoV-2 RBD; Ubrogepant; ACE-2; MD simulation
Online: 31 March 2020 (22:50:27 CEST)
ARTICLE
|
doi:10.20944/preprints201811.0118.v1
Subject:
Social Sciences,
Sociology
Keywords:
Gentrification; Residential Migration; Black Middle Class; Washington, DC; PG County, MD
Online: 5 November 2018 (14:06:31 CET)
ARTICLE
|
doi:10.20944/preprints202407.0477.v1
Subject:
Medicine And Pharmacology,
Epidemiology And Infectious Diseases
Keywords:
DENV3; ZIKV; molecular docking; MD simulations; MM/GBSA; compound library; NS5; lycorine
Online: 5 July 2024 (12:04:10 CEST)
ARTICLE
|
doi:10.20944/preprints202102.0171.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
P–fertility, orthophosphate, glycerolphosphate, inositolhexaphosphate, goethite, adsorption, surface complexation, MD simulations, QMMM
Online: 8 February 2021 (07:43:53 CET)
ARTICLE
|
doi:10.20944/preprints202407.1116.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Hepatitis C virus; MD Simulations; Covalent inhibitor; Drug resistance; Pharmacophore-based virtual screening
Online: 16 July 2024 (04:54:08 CEST)
ARTICLE
|
doi:10.20944/preprints202303.0502.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Tuberculosis; Biscoumarins; Ligand molecules; DprE1; Anti-tuberculosis activity; Molecular docking; MD Simulation; Cytotoxicity
Online: 29 March 2023 (04:21:45 CEST)
REVIEW
|
doi:10.20944/preprints202307.0497.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
food allergies; Mediterranean diet; MD; olive oil; polyphenols; long-chain omega-3 fatty acids
Online: 10 July 2023 (04:58:57 CEST)
ARTICLE
|
doi:10.20944/preprints202312.1662.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Salmonella Typhi; LpxC; ,MD simulation; ,pharmacophore modelling; Raetz pathway; lipid A
Online: 22 December 2023 (04:56:03 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)
ARTICLE
|
doi:10.20944/preprints202403.0457.v1
Subject:
Medicine And Pharmacology,
Veterinary Medicine
Keywords:
Newcastle disease virus; natural compounds; antiviral drugs; NDV; MD simulation; Hemagglutinin Neuraminidase; biological activity; ADMET; pharmacophore; screening
Online: 8 March 2024 (03:56:28 CET)
ARTICLE
|
doi:10.20944/preprints202105.0011.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Annocatacin B; ND1 Subunit; Mitochondrial Respiratory Complex I; MRC-I; Molecular Dynamics Simulations; MD; Hirshfeld Charges; MM/PBSA
Online: 3 May 2021 (16:13:49 CEST)
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/preprints202008.0508.v1
Subject:
Medicine And Pharmacology,
Orthopedics And Sports Medicine
Keywords:
heart rate monitor; ECG; portable/wearable monitoring system; heart rate variability; long-term assessment; arrhythmia; QARDIO MD VSI system
Online: 24 August 2020 (07:45:40 CEST)
ARTICLE
Subject:
Computer Science And Mathematics,
Computer Vision And Graphics
Keywords:
Gaussian noise; Speckle Noise; Mean square error(MSE); DE noising filters; Maximum difference value (MD); Peak signal to noise ratio(PSNR)
Online: 4 June 2020 (05:52:55 CEST)
ARTICLE
|
doi:10.20944/preprints202407.1301.v1
Subject:
Physical Sciences,
Thermodynamics
Keywords:
homogeneous bubble nucleation; cavitation; classical nucleation theory (CNT); nucleation free energy; critical nucleus; molecular dynamics (MD) simulation; Jarzynski equality; stochastic thermodynamics; surface tension
Online: 16 July 2024 (08:56:59 CEST)
ARTICLE
|
doi:10.20944/preprints202405.1055.v1
Subject:
Chemistry And Materials Science,
Materials Science And Technology
Keywords:
MD simulation; Temperature Behavior of Cellulose; Cellulose Dissolution; Aqueous cuprammonium hydroxide solution; Hydrogen bonding; Cellulose; The Interaction energy between Cellulose and solvent “Cuam”
Online: 15 May 2024 (14:36:47 CEST)
REVIEW
|
doi:10.20944/preprints201811.0018.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Duchenne muscular dystrophy (DMD); CRISPR/Cas9; exon skipping therapy; gene editing; human induced pluripotent stem cells (hiPSCs); immortalized patient muscle cells; mdx mice; humanized dystrophic mouse models; deltaE50-MD dog model
Online: 2 November 2018 (05:14:23 CET)