Detalhe da pesquisa
1.
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
Inglês
| MEDLINE | ID: mdl-25625324
2.
Accurate Binding Free Energy Predictions in Fragment Optimization.
J Chem Inf Model
; 55(11): 2411-20, 2015 Nov 23.
Artigo
Inglês
| MEDLINE | ID: mdl-26457994
3.
Predicting GPCR promiscuity using binding site features.
J Chem Inf Model
; 54(1): 184-94, 2014 Jan 27.
Artigo
Inglês
| MEDLINE | ID: mdl-24328091
4.
Water networks contribute to enthalpy/entropy compensation in protein-ligand binding.
J Am Chem Soc
; 135(41): 15579-84, 2013 Oct 16.
Artigo
Inglês
| MEDLINE | ID: mdl-24044696
5.
A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate.
J Chem Inf Model
; 51(7): 1634-47, 2011 Jul 25.
Artigo
Inglês
| MEDLINE | ID: mdl-21671635
6.
Mechanism of thermal decomposition of carbamoyl phosphate and its stabilization by aspartate and ornithine transcarbamoylases.
Proc Natl Acad Sci U S A
; 105(44): 16918-23, 2008 Nov 04.
Artigo
Inglês
| MEDLINE | ID: mdl-18971327
7.
Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J Med Chem
; 64(9): 6085-6136, 2021 05 13.
Artigo
Inglês
| MEDLINE | ID: mdl-33876936
8.
Role of protein flexibility in the design of Bcl-X(L) targeting agents: insight from molecular dynamics.
J Comput Aided Mol Des
; 23(1): 49-61, 2009 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-18780145
9.
Simulation study of noncovalent hybridization of carbon nanotubes by single-stranded DNA in water.
J Phys Chem B
; 112(50): 16076-89, 2008 Dec 18.
Artigo
Inglês
| MEDLINE | ID: mdl-19367836
10.
Solvation of transmembrane proteins by isotropic membrane mimetics: a molecular dynamics study.
J Phys Chem B
; 111(38): 11285-96, 2007 Sep 27.
Artigo
Inglês
| MEDLINE | ID: mdl-17784746
11.
Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid water and solvated peptides.
J Phys Chem B
; 110(26): 13256-63, 2006 Jul 06.
Artigo
Inglês
| MEDLINE | ID: mdl-16805640
12.
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
J Chem Theory Comput
; 12(1): 281-96, 2016 Jan 12.
Artigo
Inglês
| MEDLINE | ID: mdl-26584231
13.
Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid argon.
J Phys Chem B
; 109(1): 463-70, 2005 Jan 13.
Artigo
Inglês
| MEDLINE | ID: mdl-16851037
14.
Probing the origin of structural stability of single and double stapled p53 peptide analogs bound to MDM2.
Chem Biol Drug Des
; 83(6): 631-42, 2014 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-24418072
15.
Leveraging Data Fusion Strategies in Multireceptor Lead Optimization MM/GBSA End-Point Methods.
J Chem Theory Comput
; 10(8): 3207-20, 2014 Aug 12.
Artigo
Inglês
| MEDLINE | ID: mdl-26588291
16.
Understanding the stereospecific interactions of 3-deoxyphosphatidylinositol derivatives with the PTEN phosphatase domain.
J Mol Graph Model
; 29(1): 102-14, 2010 Aug 24.
Artigo
Inglês
| MEDLINE | ID: mdl-20538496
17.
Probing the alpha-helical structural stability of stapled p53 peptides: molecular dynamics simulations and analysis.
Chem Biol Drug Des
; 75(4): 348-59, 2010 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-20331649
18.
Transport properties of normal liquid helium: comparison of various methodologies.
J Chem Phys
; 123(18): 184506, 2005 Nov 08.
Artigo
Inglês
| MEDLINE | ID: mdl-16292913
19.
The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: application to liquid para-hydrogen.
Proc Natl Acad Sci U S A
; 99(3): 1129-33, 2002 Feb 05.
Artigo
Inglês
| MEDLINE | ID: mdl-11830656