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1.
Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition.
J Chem Inf Model
; 64(10): 4134-4148, 2024 May 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-38703206
2.
LigRMSD: a web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking.
Bioinformatics
; 36(9): 2912-2914, 2020 05 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-31926012
3.
Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies.
Int J Mol Sci
; 20(24)2019 Dec 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31817391
4.
Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies.
Int J Mol Sci
; 19(10)2018 Sep 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-30274146
5.
Computational study of the binding orientation and affinity of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-1 considering the protein flexibility by using molecular dynamics and cross-docking.
Front Mol Biosci
; 10: 1215499, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-37426421
6.
Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition.
J Chem Theory Comput
; 18(6): 4005-4013, 2022 Jun 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-35549334
7.
Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33.
Front Chem
; 7: 496, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-31355187
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