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AMOEBA+ Classical Potential for Modeling Molecular Interactions

preprint
revised on 14.05.2019 and posted on 15.05.2019 by Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Classical potentials based on isotropic and additive atomic charges have been widely used to model molecules in computers for the past few decades. The crude approximations in the underlying physics are hindering both their accuracy and transferability across chemical and physical environments. Here we present a new classical potential, AMOEBA+, to capture essential intermolecular forces, including permanent electrostatics, repulsion, dispersion, many-body polarization, short-range charge penetration and charge transfer, by extending the polarizable multipole-based AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) model. For a set of common organic molecules, we show that AMOEBA+ with general parameters can reproduce both quantum mechanical interactions and energy decompositions according to the Symmetry-Adapted Perturbation Theory (SAPT). Additionally, a new water model developed based on the AMOEBA+ framework captures various liquid phase properties in molecular dynamics simulations while remains consistent with SAPT energy decompositions, utilizing both ab initio data and experimental liquid properties. Our results demonstrate that it is possible to improve the physical basis of classical force fields to advance their accuracy and general applicability.

Funding

Development of a Next-Generation Nucleic Acid Force Field

National Institute of General Medical Sciences

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Specificity and Selectivity in Protein-Ion Binding

National Institute of General Medical Sciences

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History

Email Address of Submitting Author

liuchw2010@gmail.com

Institution

The University of Texas at Austin

Country

United States

ORCID For Submitting Author

0000-0002-3930-7793

Declaration of Conflict of Interest

No conflict of interest

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