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...

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Publicat a:J Chem Theory Comput
Autors principals: Wang, Qiantao, Rackers, Joshua A., He, Chenfeng, Qi, Rui, Narth, Christophe, Lagardere, Louis, Gresh, Nohad, Ponder, Jay W., Piquemal, Jean-Philip, Ren, Pengyu
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2015
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4570253/
https://ncbi.nlm.nih.gov/pubmed/26413036
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00267
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