Detalhe da pesquisa
1.
Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge.
J Comput Aided Mol Des
; 36(1): 63-76, 2022 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35059940
2.
Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid.
J Comput Aided Mol Des
; 36(3): 193-203, 2022 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-35262811
3.
Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model.
Phys Chem Chem Phys
; 24(10): 6037-6052, 2022 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35212338
4.
Evaluating Molecular Docking Software for Small Molecule Binding to G-Quadruplex DNA.
Int J Mol Sci
; 22(19)2021 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34639142
5.
Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein Association.
Biophys J
; 119(6): 1226-1238, 2020 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32877664
6.
Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses.
J Comput Chem
; 41(1): 56-68, 2020 01 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31621932
7.
Indenoisoquinoline Topoisomerase Inhibitors Strongly Bind and Stabilize the MYC Promoter G-Quadruplex and Downregulate MYC.
J Am Chem Soc
; 141(28): 11059-11070, 2019 07 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31283877
8.
Ligand Selectivity in the Recognition of Protoberberine Alkaloids by Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, and NMR Experiments.
Molecules
; 24(8)2019 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31010072
9.
Comparing alchemical and physical pathway methods for computing the absolute binding free energy of charged ligands.
Phys Chem Chem Phys
; 20(25): 17081-17092, 2018 Jun 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-29896599
10.
A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J Biol Chem
; 291(45): 23569-23577, 2016 Nov 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-27645997
11.
Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.
J Comput Chem
; 38(15): 1198-1208, 2017 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28008630
12.
Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.
J Mol Recognit
; 29(1): 10-21, 2016 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-26256816
13.
Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.
J Comput Aided Mol Des
; 30(9): 743-751, 2016 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27562018
14.
The mechanism of H171T resistance reveals the importance of Nδ-protonated His171 for the binding of allosteric inhibitor BI-D to HIV-1 integrase.
Retrovirology
; 11: 100, 2014 Nov 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-25421939
15.
Blind prediction of HIV integrase binding from the SAMPL4 challenge.
J Comput Aided Mol Des
; 28(4): 327-45, 2014 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-24595873
16.
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.
J Comput Aided Mol Des
; 28(4): 475-90, 2014 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-24504704
17.
Elucidating the Molecular Determinants of the Binding Modes of a Third-Generation HIV-1 Integrase Strand Transfer Inhibitor: The Importance of Side Chain and Solvent Reorganization.
Viruses
; 16(1)2024 01 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-38257776
18.
Elucidating the molecular determinants for binding modes of a third-generation HIV-1 integrase strand transfer inhibitor: Importance of side chain and solvent reorganization.
bioRxiv
; 2023 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-38077045
19.
Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants.
Sci Adv
; 9(29): eadg5953, 2023 07 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37478179
20.
Insights into the dynamics of HIV-1 protease: a kinetic network model constructed from atomistic simulations.
J Am Chem Soc
; 133(24): 9387-94, 2011 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-21561098