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1.
Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation.
J Comput Chem
; 45(5): 247-263, 2024 Feb 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-37787086
2.
Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey.
J Comput Aided Mol Des
; 38(1): 8, 2024 Feb 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38324213
3.
Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease.
Mol Divers
; 27(4): 1587-1602, 2023 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-35978064
4.
Prediction of Rab5B inhibitors through integrative in silico techniques.
Mol Divers
; 2023 Jul 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-37505376
5.
Functional Loop Dynamics and Characterization of the Inactive State of the NS2B-NS3 Dengue Protease due to Allosteric Inhibitor Binding.
J Chem Inf Model
; 62(16): 3800-3813, 2022 08 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-35950997
6.
Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated Gene Product 15 by Coronavirus Papain-Like Proteases: A Multiscale Simulation Study.
J Chem Inf Model
; 61(12): 6038-6052, 2021 12 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-34784198
7.
Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations.
Phys Chem Chem Phys
; 23(12): 7343-7358, 2021 Mar 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33876094
8.
An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets.
Chem Phys Lett
; 763: 138193, 2021 Jan 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-33223560
9.
Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations.
Chemometr Intell Lab Syst
; 217: 104394, 2021 Oct 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-34312571
10.
The Evolutionarily Conserved C-terminal Domains in the Mammalian Retinoblastoma Tumor Suppressor Family Serve as Dual Regulators of Protein Stability and Transcriptional Potency.
J Biol Chem
; 290(23): 14462-75, 2015 Jun 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-25903125
11.
The conformational dynamics of Hepatitis C Virus E2 glycoprotein with the increasing number of N-glycosylation unraveled by molecular dynamics simulations.
J Biomol Struct Dyn
; : 1-16, 2024 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-38393644
12.
Molecular dynamics simulations reveal phosphorylation-induced conformational dynamics of the fibroblast growth factor receptor 1 kinase.
J Biomol Struct Dyn
; 42(6): 2929-2941, 2024 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-37160693
13.
Protein S-palmitoylation is markedly inhibited by 4â³-alkyl ether lipophilic derivatives of EGCG, the major green tea polyphenol: In vitro and in silico studies.
Biochim Biophys Acta Biomembr
; 1866(3): 184264, 2024 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-38104647
14.
4â³-Alkyl EGCG Derivatives Induce Cytoprotective Autophagy Response by Inhibiting EGFR in Glioblastoma Cells.
ACS Omega
; 9(2): 2286-2301, 2024 Jan 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-38250397
15.
Elucidating the conformational dynamics of histo-blood group antigens and their interactions with the rotavirus spike protein through computational lens.
J Biomol Struct Dyn
; : 1-15, 2023 Nov 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37909470
16.
Plant-derived active compounds as a potential nucleocapsid protein inhibitor of SARS-CoV-2: an in-silico study.
J Biomol Struct Dyn
; 41(10): 4770-4785, 2023 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-35532092
17.
Conformational preferences of triantennary and tetraantennary hybrid N-glycans in aqueous solution: Insights from 20 µs long atomistic molecular dynamic simulations.
J Biomol Struct Dyn
; 41(8): 3305-3320, 2023 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-35262462
18.
Computer-aided Affinity Enhancement of a Cross-reactive Antibody against Dengue Virus Envelope Domain III.
Cell Biochem Biophys
; 81(4): 737-755, 2023 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-37735329
19.
The FGF/FGFR signalling mediated anti-cancer drug resistance and therapeutic intervention.
J Biomol Struct Dyn
; 41(22): 13509-13533, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36995019
20.
Plant derived active compounds of ayurvedic neurological formulation, Saraswatharishta as a potential dual leucine zipper kinase inhibitor: an in-silico study.
J Biomol Struct Dyn
; : 1-14, 2023 Sep 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-37771163