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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...
Uloženo v:
| Vydáno v: | J Comput Chem |
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| Hlavní autoři: | , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
John Wiley and Sons Inc.
2016
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| Témata: | |
| On-line přístup: | 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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