General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

[Image: see text] Classical molecular mechanics force fields typically model interatomic electrostatic interactions with point charges or multipole expansions, which can fail for atoms in close contact due to the lack of a description of penetration effects between their electron clouds. These short...

Descripción completa

Detalles Bibliográficos
Autores principales: Wang, Qiantao, Rackers, Joshua A., He, Chenfeng, Qi, Rui, Narth, Christophe, Lagardere, Louis, Gresh, Nohad, Ponder, Jay W., Piquemal, Jean-Philip, Ren, Pengyu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4570253/
https://www.ncbi.nlm.nih.gov/pubmed/26413036
http://dx.doi.org/10.1021/acs.jctc.5b00267

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4570253/
https://www.ncbi.nlm.nih.gov/pubmed/26413036
http://dx.doi.org/10.1021/acs.jctc.5b00267

Ejemplares similares