Detalhe da pesquisa
1.
Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor.
J Chem Theory Comput
; 19(15): 5260-5272, 2023 Aug 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37458730
2.
Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.
J Chem Theory Comput
; 18(4): 2543-2555, 2022 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35195418
3.
Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design.
Chem Sci
; 12(40): 13492-13505, 2021 Oct 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-34777769
4.
Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions.
Curr Opin Struct Biol
; 61: 198-206, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32065923
5.
Structural basis of second-generation HIV integrase inhibitor action and viral resistance.
Science
; 367(6479): 806-810, 2020 02 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32001525
6.
The structural basis for Z α1-antitrypsin polymerization in the liver.
Sci Adv
; 6(43)2020 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33087346
7.
Lanthanides compete with calcium for binding to cadherins and inhibit cadherin-mediated cell adhesion.
Metallomics
; 11(5): 914-924, 2019 05 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-30848261
8.
Calculating Kinetic Rates and Membrane Permeability from Biased Simulations.
J Phys Chem B
; 122(49): 11571-11578, 2018 12 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-30247032