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• W2592442011 abstract "The fully polarizable, multipolar, and atomistic force field protein FFLUX is being built from machine learning (i.e., kriging) models, each of which predicts an atomic property. Each atom of a given protein geometry needs to be assigned such a kriging model. Such a knowledgeable atom needs to be informed about a sufficiently large environment around it. The resulting complexity can be tackled by collecting the 20 natural amino acids into a few groups. Using substituted deca‐alanines, we present the proof‐of‐concept that a given atom's charge can be modeled by a few kriging models only. © 2017 Wiley Periodicals, Inc." @default.
• W2592442011 created "2017-03-16" @default.
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• W2592442011 date "2017-03-10" @default.
• W2592442011 modified "2023-10-05" @default.
• W2592442011 title "FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains" @default.
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• W2592442011 doi "https://doi.org/10.1002/jcc.24775" @default.
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