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Polarizable Empirical Force Field for Sulfur-Containing Compounds Based on the Classical Drude Oscillator Model

Condensed-phase computational studies of molecules using molecular mechanics approaches require the use of force fields to describe the energetics of the systems as a function of structure. The advantage of polarizable force fields over non-polarizable (or additive) models lies in their ability to v...

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Detalhes bibliográficos
Main Authors: Zhu, Xiao, MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2923574/
https://ncbi.nlm.nih.gov/pubmed/20575015
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21527
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