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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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:J Comput Chem
Egile Nagusiak: Fletcher, Timothy L., Popelier, Paul L. A.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: John Wiley and Sons Inc. 2016
Gaiak:
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC6681421/
https://ncbi.nlm.nih.gov/pubmed/27991680
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24686
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