Detalhe da pesquisa
1.
MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm.
Brief Bioinform
; 22(3)2021 05 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-32778891
2.
Studying noncovalent or covalent bond problem between smoothened and cholesterol by molecular dynamics simulation and Markov state model.
Phys Chem Chem Phys
; 24(32): 19564-19575, 2022 Aug 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-35942902
3.
Engineering Responses to Amino Acid Substitutions in the VP0- and VP3-Coding Regions of PanAsia-1 Strains of Foot-and-Mouth Disease Virus Serotype O.
J Virol
; 93(7)2019 04 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30700601
4.
Engineering viable foot-and-mouth disease viruses with increased acid stability facilitate the development of improved vaccines.
Appl Microbiol Biotechnol
; 104(4): 1683-1694, 2020 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-31900553
5.
Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov state model.
Phys Chem Chem Phys
; 21(16): 8470-8481, 2019 Apr 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-30957116
6.
Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity.
Proteins
; 86(1): 43-56, 2018 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-29023988
7.
An Intrinsically Disordered Motif Mediates Diverse Actions of Monomeric C-reactive Protein.
J Biol Chem
; 291(16): 8795-804, 2016 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26907682
8.
Insights into conformational regulation of PfMATE transporter from Pyrococcus furiosus induced by alternating protonation state of Asp41 residue: A molecular dynamics simulation study.
Biochim Biophys Acta
; 1860(6): 1173-80, 2016 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-26879959
9.
The pH stability of foot-and-mouth disease virus.
Virol J
; 14(1): 233, 2017 11 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29183342
10.
Dehydrocrenatidine is a novel janus kinase inhibitor.
Mol Pharmacol
; 87(4): 572-81, 2015 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-25583084
11.
Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation.
Biochim Biophys Acta
; 1840(7): 2128-38, 2014 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-24637074
12.
Computational study on the interaction between CCR5 and HIV-1 entry inhibitor maraviroc: insight from accelerated molecular dynamics simulation and free energy calculation.
Phys Chem Chem Phys
; 16(44): 24332-8, 2014 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25296959
13.
Ligand induced change of ß2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis.
Phys Chem Chem Phys
; 16(30): 15874-85, 2014 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24962153
14.
Geometric deep learning methods and applications in 3D structure-based drug design.
Drug Discov Today
; 29(7): 104024, 2024 May 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-38759948
15.
Drug repositioning in drug discovery of T2DM and repositioning potential of antidiabetic agents.
Comput Struct Biotechnol J
; 20: 2839-2847, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35765655
16.
Insights into the molecular mechanism of positive cooperativity between partial agonist MK-8666 and full allosteric agonist AP8 of hGPR40 by Gaussian accelerated molecular dynamics (GaMD) simulations.
Comput Struct Biotechnol J
; 19: 3978-3989, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-34377364
17.
WADDAICA: A webserver for aiding protein drug design by artificial intelligence and classical algorithm.
Comput Struct Biotechnol J
; 19: 3573-3579, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-34194678
18.
Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations.
ACS Chem Neurosci
; 11(4): 628-637, 2020 02 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-31968162
19.
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship.
Front Chem
; 7: 764, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-31781546
20.
How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the κ-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation.
ACS Chem Neurosci
; 10(3): 1575-1584, 2019 03 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-30372027