Detalhe da pesquisa
1.
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.
J Chem Inf Model
; 57(7): 1652-1666, 2017 07 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-28565907
2.
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D.
J Comput Aided Mol Des
; 30(11): 1035-1044, 2016 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27554666
3.
3D RISM theory with fast reciprocal-space electrostatics.
J Chem Phys
; 142(11): 114107, 2015 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25796231
4.
Prediction of tautomer ratios by embedded-cluster integral equation theory.
J Comput Aided Mol Des
; 24(4): 343-53, 2010 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-20352296
5.
Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet.
J Chem Theory Comput
; 16(4): 2766-2777, 2020 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32125859
6.
Quantum chemistry in solution by combining 3D integral equation theory with a cluster embedding approach.
J Phys Chem B
; 112(14): 4337-43, 2008 Apr 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-18341326
7.
Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J Med Chem
; 58(17): 6844-63, 2015 Sep 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-26275028
8.
Acidity in DMSO from the embedded cluster integral equation quantum solvation model.
J Mol Model
; 20(4): 2161, 2014 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-24664119
9.
Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models.
J Chem Theory Comput
; 9(11): 4718-26, 2013 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26583390