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Toward amino acid typing for proteins in FFLUX

Continuing the development of the FFLUX, a multipolar polarizable force field driven by machine learning, we present a modern approach to atom‐typing and building transferable models for predicting atomic properties in proteins. Amino acid atomic charges in a peptide chain respond to the substitutio...

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Detalles Bibliográficos
Autores principales:	Fletcher, Timothy L., Popelier, Paul L. A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2016
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6681421/ https://www.ncbi.nlm.nih.gov/pubmed/27991680 http://dx.doi.org/10.1002/jcc.24686

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