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Drude Polarizable Force Field for Aliphatic Ketones and Aldehydes, and their Associated Acyclic Carbohydrates

The majority of computer simulations exploring biomolecular function employ Class I additive force fields (FF), which do not treat polarization explicitly. Accordingly, much effort has been made into developing models that go beyond the additive approximation. Development and optimization of the Dru...

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Detalhes bibliográficos
Publicado no:J Comput Aided Mol Des
Main Authors: Small, Meagan C., Aytenfisu, Asaminew H., Lin, Fang-Yu, He, Xibing, MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5392138/
https://ncbi.nlm.nih.gov/pubmed/28190218
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-017-0010-0
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