Detalhe da pesquisa
1.
Long Dissociation of Bictegravir from HIV-1 Integrase-DNA Complexes.
Antimicrob Agents Chemother
; 65(5)2023 05 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33649107
2.
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J Chem Inf Model
; 60(7): 3489-3498, 2020 07 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32539379
3.
Targeting prostate cancer with compounds possessing dual activity as androgen receptor antagonists and HDAC6 inhibitors.
Bioorg Med Chem Lett
; 26(21): 5222-5228, 2016 11 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27717544
4.
Computer-aided drug design of falcipain inhibitors: virtual screening, structure-activity relationships, hydration site thermodynamics, and reactivity analysis.
J Chem Inf Model
; 52(3): 696-710, 2012 Mar 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-22332946
5.
Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field.
J Chem Theory Comput
; 8(8): 2553-8, 2012 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26592101
6.
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field.
J Chem Theory Comput
; 6(5): 1509-19, 2010 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-26615687
7.
Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model.
J Chem Theory Comput
; 5(4): 919-30, 2009 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26609601
8.
Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J Mol Biol
; 377(3): 914-34, 2008 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-18280498
9.
Computational study of IAG-nucleoside hydrolase: determination of the preferred ground state conformation and the role of active site residues.
Biochemistry
; 44(21): 7805-17, 2005 May 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-15909995
10.
Molecular dynamics studies of ground state and intermediate of the hyperthermophilic indole-3-glycerol phosphate synthase.
Proc Natl Acad Sci U S A
; 101(40): 14379-84, 2004 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-15452341
11.
Computational study of the ground state of thermophilic indole glycerol phosphate synthase: structural alterations at the active site with temperature.
J Am Chem Soc
; 126(19): 5936-7, 2004 May 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-15137737
12.
Probing the Ser-Ser-Lys catalytic triad mechanism of peptide amidase: computational studies of the ground state, transition state, and intermediate.
Biochemistry
; 43(50): 15657-72, 2004 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-15595822