Detalhe da pesquisa
1.
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.
J Chem Inf Model
; 59(9): 3955-3967, 2019 09 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31425654
2.
Advancing Drug Discovery through Enhanced Free Energy Calculations.
Acc Chem Res
; 50(7): 1625-1632, 2017 07 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-28677954
3.
Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator.
J Chem Inf Model
; 58(5): 993-1004, 2018 05 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-29624370
4.
Docking covalent inhibitors: a parameter free approach to pose prediction and scoring.
J Chem Inf Model
; 54(7): 1932-40, 2014 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24916536
5.
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations.
Commun Chem
; 6(1): 222, 2023 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37838760
6.
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.
J Chem Theory Comput
; 18(4): 2354-2366, 2022 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35290063
7.
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations.
J Chem Theory Comput
; 18(12): 7193-7204, 2022 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36384001
8.
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space.
J Chem Theory Comput
; 17(7): 4291-4300, 2021 Jul 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-34096718
9.
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials.
J Chem Theory Comput
; 16(11): 6926-6937, 2020 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32910652
10.
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo.
J Chem Theory Comput
; 16(10): 6061-6076, 2020 Oct 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32955877
11.
Many-body polarization effects and the membrane dipole potential.
J Am Chem Soc
; 131(8): 2760-1, 2009 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-19199514
12.
Molecular dynamics study of a polymeric reverse osmosis membrane.
J Phys Chem B
; 113(30): 10177-82, 2009 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-19586002
13.
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.
J Chem Theory Comput
; 15(3): 1863-1874, 2019 Mar 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30768902
14.
Understanding the dielectric properties of liquid amides from a polarizable force field.
J Phys Chem B
; 112(11): 3509-21, 2008 Mar 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-18302362
15.
On the origin of the electrostatic potential difference at a liquid-vacuum interface.
J Chem Phys
; 129(23): 234706, 2008 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-19102551
16.
High Energy Density in Azobenzene-based Materials for Photo-Thermal Batteries via Controlled Polymer Architecture and Polymer-Solvent Interactions.
Sci Rep
; 7(1): 17773, 2017 12 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-29259213
17.
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
em Inglês
| MEDLINE | ID: mdl-26584231
18.
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.
ACS Omega
; 1(2): 293-304, 2016 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-30023478
19.
Hydrogen-bond dynamics in the air-water interface.
J Phys Chem B
; 109(7): 2949-55, 2005 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-16851308
20.
Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability.
J Phys Chem B
; 109(34): 16529-38, 2005 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-16853101