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• W2995797676 abstract "Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hinders the transferability of the potential being used in multiple phases. Here we implement a geometry-dependent charge flux (GDCF) model into the multipole-based AMOEBA+ polarizable potential. The CF in the current work explicitly depends on the local geometry (bond and angle) of the molecule. To our knowledge, this is the first study that derives energy and force expressions due to GDCF in a multipole-based polarizable FF framework. Due to the inclusion of GDCF, the AMOEBA+ water model is noticeably improved in terms of describing the monomer properties, cluster binding/interaction energy, and a variety of liquid properties, including the infrared spectra that previous flexible water models were not able to capture." @default.
• W2995797676 created "2019-12-26" @default.
• W2995797676 creator A5013890468 @default.
• W2995797676 creator A5036142396 @default.
• W2995797676 creator A5066028652 @default.
• W2995797676 date "2019-12-23" @default.
• W2995797676 modified "2023-10-14" @default.
• W2995797676 title "Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential" @default.
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• W2995797676 doi "https://doi.org/10.1021/acs.jpclett.9b03489" @default.
• W2995797676 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7384396" @default.
• W2995797676 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31865706" @default.
• W2995797676 hasPublicationYear "2019" @default.
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