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CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides

An empirical all-atom CHARMM polarizable force filed for aldopentofuranoses and methyl-aldopentofuranosides based on the classical Drude oscillator is presented. A single electrostatic model is developed for eight different diastereoisomers of aldopentofuranoses by optimizing the existing electrosta...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Jana, Madhurima, MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4483154/
https://ncbi.nlm.nih.gov/pubmed/26018564
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.5b01767
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