Detalhe da pesquisa
1.
Benchmarking ensemble docking methods in D3R Grand Challenge 4.
J Comput Aided Mol Des
; 36(2): 87-99, 2022 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35199221
2.
Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach.
J Chem Inf Model
; 60(11): 5340-5352, 2020 11 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32315175
3.
Distinguishing the Protonation State of the Histidine Ligand to the Oxidized Iron-Sulfur Cluster from the MitoNEET Family of Proteins.
Chemphyschem
; 18(1): 39-41, 2017 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-27870532
4.
Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron-Sulfur Cluster through (15) N Vibrational Frequency Shifts.
Chemphyschem
; 17(2): 216-20, 2016 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26603967
5.
Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach.
J Chem Theory Comput
; 16(8): 5348-5357, 2020 Aug 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32579371
6.
Multiscale simulation approaches to modeling drug-protein binding.
Curr Opin Struct Biol
; 61: 213-221, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32113133
7.
Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach.
J Phys Chem Lett
; 9(17): 4941-4948, 2018 Sep 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-30070844
8.
SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding.
J Phys Chem B
; 121(15): 3597-3606, 2017 04 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-28191969