Detalles de la búsqueda
1.
Computational Investigation of the Metal and Ligand Substitution Effects on the Structure and Electronic States of the Phosphoranimide Tetramer Complexes of Cu(I), Ni(I), Co(I), and Fe(I).
Inorg Chem;
61(3): 1471-1485, 2022 Jan 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-34994544
2.
Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory.
Molecules;
27(19)2022 Oct 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-36235097
3.
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?
J Comput Aided Mol Des;
35(2): 261-269, 2021 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-33392947
4.
Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.
Int J Mol Sci;
22(10)2021 May 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-34064655
5.
Tryptophan 32 mediates SOD1 toxicity in a in vivo motor neuron model of ALS and is a promising target for small molecule therapeutics.
Neurobiol Dis;
124: 297-310, 2019 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-30528257
6.
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.
J Comput Aided Mol Des;
33(10): 905-912, 2019 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-31637566
7.
Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.
J Comput Aided Mol Des;
33(11): 965-971, 2019 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-31745705
8.
Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.
J Comput Aided Mol Des;
33(6): 605-611, 2019 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-31087228
9.
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.
J Comput Aided Mol Des;
33(10): 913-926, 2019 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-31686367
10.
Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters.
J Phys Chem A;
123(18): 4087-4093, 2019 May 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-30993994
11.
Enhanced solvation force extrapolation for speeding up molecular dynamics simulations of complex biochemical liquids.
J Chem Phys;
151(21): 214102, 2019 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31822083
12.
Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.
Phys Chem Chem Phys;
20(5): 2947-2969, 2018 Jan 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-28967656
13.
Cellulose Aggregation under Hydrothermal Pretreatment Conditions.
Biomacromolecules;
17(8): 2582-90, 2016 08 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-27301535
14.
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
J Comput Aided Mol Des;
30(11): 1115-1127, 2016 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-27585474
15.
Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.
Langmuir;
31(25): 7106-16, 2015 Jun 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-26053228
16.
Role of water in ligand binding to maltose-binding protein: insight from a new docking protocol based on the 3D-RISM-KH molecular theory of solvation.
J Chem Inf Model;
55(2): 317-28, 2015 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-25545470
17.
Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution.
J Phys Chem A;
118(5): 896-908, 2014 Feb 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-24432843
18.
Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that control cell wall strength.
J Am Chem Soc;
135(51): 19048-51, 2013 Dec 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-24274712
19.
Multi-scale modeling and synthesis of polyester ionomers.
Phys Chem Chem Phys;
15(16): 6128-38, 2013 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-23507929
20.
Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: accelerating with advanced extrapolation of effective solvation forces.
J Chem Phys;
139(24): 244106, 2013 Dec 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-24387356