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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.
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
4.
Structural changes in DNA-binding proteins on complexation.
Nucleic Acids Res
; 46(7): 3298-3308, 2018 04 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-29534202
5.
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
6.
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
7.
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
8.
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
9.
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
10.
Molecular level investigation for identifying potential inhibitors against thymidylate kinase of monkeypox through in silico approaches.
J Biomol Struct Dyn
; : 1-14, 2023 Nov 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37909473
11.
Structural analysis of human ATE1 isoforms and their interactions with Arg-tRNAArg.
J Biomol Struct Dyn
; : 1-20, 2023 Jul 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-37505085
12.
Comparison of the conformational dynamics of an N-glycan in implicit and explicit solvents.
Carbohydr Res
; 522: 108700, 2022 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-36228468
13.
Investigating the mechanism of recognition and structural dynamics of nucleoprotein-RNA complex from Peste des petits ruminants virus via Gaussian accelerated molecular dynamics simulations.
J Biomol Struct Dyn
; 40(5): 2302-2315, 2022 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-33089759
14.
Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies.
J Biomol Struct Dyn
; 40(14): 6556-6568, 2022 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-33682642
15.
Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations.
J Biomol Struct Dyn
; 39(10): 3649-3661, 2021 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-32396767
16.
Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM.
Front Mol Biosci
; 7: 590165, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-33330626
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