Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 6, Pages 2609-2618Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00267
Keywords
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Funding
- Robert A. Welch Foundation [F-1691]
- National Institutes of Health [GM106137, GM114237]
- National Science Foundation [CHE1152823]
- CPRIT [RP110532]
- XSEDE [TG-MCB100057]
- French state funds
- ANR within the Investissements d'Avenir program [ANR-11-IDEX-0004-02]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1152823] Funding Source: National Science Foundation
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Classical molecular mechanics force fields typically model interatomic electrostatic interactions with point charges or multipole expansions, which can fail for atoms in close contact due to the lack of a description of penetration effects between their electron clouds. These short-range penetration effects can be significant and are essential for accurate modeling of intermolecular interactions. In this work we report parametrization of an empirical charge charge function previously reported (Piquemal, J.-P.; et al. J. Phys. Chem. A 2003, 107, 10353) to correct for the missing penetration term in standard molecular mechanics force fields. For this purpose, we have developed a database (S101X7) of 101 unique molecular dimers, each at 7 different intermolecular distances. Electrostatic, induction/polarization, repulsion, and dispersion energies, as well as the total interaction energy for each complex in the database are calculated using the SAPT2+ method (Parker, T. M.; et al. J. Chem. Phys. 2014, 140, 094106). This empirical penetration model significantly improves agreement between point multipole and quantum mechanical electrostatic energies across the set of dimers and distances, while using only a limited set of parameters for each chemical element. Given the simplicity and effectiveness of the model, we expect the electrostatic penetration correction will become a standard component of future molecular mechanics force fields.
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