Detalhe da pesquisa
1.
Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands.
J Chem Inf Model
; 64(1): 250-264, 2024 Jan 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38147877
2.
Targeted Protein Degradation: Advances, Challenges, and Prospects for Computational Methods.
J Chem Inf Model
; 63(17): 5408-5432, 2023 09 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37602861
3.
Physics-based modeling provides predictive understanding of selectively promiscuous substrate binding by Hsp70 chaperones.
PLoS Comput Biol
; 17(11): e1009567, 2021 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34735438
4.
Rigorous Free Energy Simulations in Virtual Screening.
J Chem Inf Model
; 60(9): 4153-4169, 2020 09 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32539386
5.
Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery.
J Chem Inf Model
; 60(11): 5595-5623, 2020 11 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32936637
6.
The Hsp70 interdomain linker is a dynamic switch that enables allosteric communication between two structured domains.
J Biol Chem
; 292(36): 14765-14774, 2017 09 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-28754691
7.
Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein-Protein Interaction Interfaces.
J Chem Inf Model
; 58(4): 784-793, 2018 04 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-29617116
8.
Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.
J Chem Inf Model
; 57(12): 2911-2937, 2017 12 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29243483
9.
Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular Dynamics.
J Chem Inf Model
; 57(6): 1388-1401, 2017 06 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-28537745
10.
Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew Chem Int Ed Engl
; 56(14): 3833-3837, 2017 03 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28252841
11.
Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.
J Comput Chem
; 37(16): 1425-41, 2016 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27013141
12.
Automated Protocol for Large-Scale Modeling of Gene Expression Data.
J Chem Inf Model
; 56(11): 2216-2224, 2016 11 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27797513
13.
Relative Binding Free Energy Calculations Applied to Protein Homology Models.
J Chem Inf Model
; 56(12): 2388-2400, 2016 12 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28024402
14.
Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J Chem Inf Model
; 56(5): 886-94, 2016 05 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-27144736
15.
In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor.
J Comput Aided Mol Des
; 30(10): 863-874, 2016 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-27629350
16.
Interactions between Hofmeister anions and the binding pocket of a protein.
J Am Chem Soc
; 137(11): 3859-66, 2015 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-25738615
17.
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
J Am Chem Soc
; 137(7): 2695-703, 2015 Feb 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-25625324
18.
Accurate Binding Free Energy Predictions in Fragment Optimization.
J Chem Inf Model
; 55(11): 2411-20, 2015 Nov 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-26457994
19.
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.
J Comput Aided Mol Des
; 29(2): 165-82, 2015 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-25408244
20.
Mechanistic and computational studies of the reductive half-reaction of tyrosine to phenylalanine active site variants of D-arginine dehydrogenase.
Biochemistry
; 53(41): 6574-83, 2014 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25243743