ArticleThe Journal of chemical physics2020
Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics.
Article in The Journal of chemical physics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond.The journal of physical chemistry letters · 2024Article
- High Order Ab Initio Valence Force Field with Chemical Pattern Based Parameter Assignment.Journal of computational biophysics and chemistry · 2022Article
- Recent progress in general force fields of small molecules.Current opinion in structural biology · 2022Review
- Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio Energy Decomposition.Journal of chemical information and modeling · 2021Article
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Authors and funding
4 authors.
Funding
Abstract
The molecular dipole moment is strongly coupled to molecular geometry among different phases, conformational states, intermolecular interaction energy, and vibrational spectroscopy. Our previous inclusion of geometry dependent charge flux into the atomic multipole-based polarizable AMOEBA+ force field has shown significant improvement of water properties from gaseous to condensed phases [C. Liu et al., J. Phys. Chem. Lett. 11(2), 419-426 (2020)]. In this work, the parameterization of the CF model for a broad range of organic and biomolecular fragments is presented. Atom types are automatically assigned by matching the predefined SMARTS patterns. Comparing to the current AMOEBA+ model without the CF component, it is shown that the AMOEBA+ (CF) model improves the description of molecular dipole moments for the molecules we studied over both equilibrium and distorted geometries. For the equilibrium-geometry structures, AMOEBA+ (CF) reduces the mean square error (MSE) from 6.806 × 10
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