Detalhe da pesquisa
1.
The Three-Dimensional Reference Interaction Site Model Approach as a Promising Tool for Studying Hydrated Viruses and Their Complexes with Ligands.
Int J Mol Sci;
25(7)2024 Mar 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38612508
2.
Protein 3D Hydration: A Case of Bovine Pancreatic Trypsin Inhibitor.
Int J Mol Sci;
23(23)2022 Nov 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36499117
3.
Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex.
Molecules;
27(3)2022 Jan 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35164065
4.
Renormalized site density functional theory for models of ion hydration.
J Chem Phys;
155(6): 064501, 2021 Aug 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34391371
5.
Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids.
J Chem Phys;
152(4): 041101, 2020 Jan 31.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32007044
6.
Extraction of site-site bridge functions and effective pair potentials from simulations of polar molecular liquids.
J Comput Chem;
35(13): 1010-23, 2014 May 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24659143
7.
Dispersion forces between solvated electrons.
J Chem Phys;
132(14): 144504, 2010 Apr 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20405998
8.
Reference interaction site model study of self-aggregating cyanine dyes.
J Chem Phys;
131(7): 074503, 2009 Aug 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-19708747
9.
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction.
J Comput Chem;
29(14): 2406-15, 2008 Nov 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-18452125
10.
Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package.
J Chem Theory Comput;
8(4): 1246-54, 2012 Apr 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26596741
11.
In silico screening of bioactive and biomimetic solutes using Integral Equation Theory.
Curr Pharm Des;
17(17): 1695-708, 2011.
Artigo
em Inglês
| MEDLINE
| ID: mdl-21619532
12.
An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors.
J Phys Chem B;
114(37): 12068-79, 2010 Sep 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20804181
13.
Comment on "Model of saturated lithium ammonia as a single-component liquid metal" [J. Chem. Phys. 124, 074702 (2006)].
J Chem Phys;
128(2): 027101, 2008 Jan 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-18205481
14.
Nature of metal-nonmetal transition in metal-ammonia solutions. II. From uniform metallic state to inhomogeneous electronic microstructure.
J Chem Phys;
128(14): 144503, 2008 Apr 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-18412455
15.
Fundamental measure theory of hydrated hydrocarbons.
J Mol Model;
13(2): 319-26, 2007 Feb.
Artigo
em Inglês
| MEDLINE
| ID: mdl-16969667
16.
Nature of the metal-nonmetal transition in metal-ammonia solutions. I. Solvated electrons at low metal concentrations.
J Chem Phys;
127(24): 244501, 2007 Dec 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-18163685
17.
Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model.
J Comput Chem;
25(11): 1369-77, 2004 Aug.
Artigo
em Inglês
| MEDLINE
| ID: mdl-15185331