Detalhe da pesquisa
1.
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
J Comput Chem
; 37(5): 494-506, 2016 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26814845
2.
Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations.
Acc Chem Res
; 48(4): 1090-7, 2015 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25730126
3.
S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.
J Phys Chem A
; 118(35): 7598-612, 2014 Sep 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-24878003
4.
Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.
J Chem Theory Comput
; 18(6): 3607-3621, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35575306
5.
General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.
J Chem Theory Comput
; 11(6): 2609-2618, 2015 Jun 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-26413036