Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 12, Pages 6722-6733Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00978
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Funding
- National Science Foundation [CHE-1665315]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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In this work, we have developed an anisotropic polarizable model for the AMOEBA force field that is derived from electrostatic fitting on a gas phase water molecule as the primary approach to improve the many-body polarization model. We validate our approach using small to large water cluster benchmark data sets and ambient liquid water properties and through comparisons to a variational energy decomposition analysis breakdown of molecular interactions for water and water-ion trimer systems. We find that the accounting of anisotropy polarization for a single water molecule demonstrably improves the description of the many-body polarization energy in all cases. This study provides a proof of principle for extending our protocol for developing a general purpose anisotropic polarizable force field for other biological and material functional groups to better describe complex and asymmetric environments for which accurate polarization models are most needed.
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