A General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Abstract : 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.; 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 (S101×7) 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.; 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.
Document type :
Journal articles
Complete list of metadatas

Cited literature [13 references]  Display  Hide  Download

https://hal.archives-ouvertes.fr/hal-01287207
Contributor : Jean-Philip Piquemal <>
Submitted on : Friday, December 9, 2016 - 2:48:44 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM
Long-term archiving on : Thursday, March 23, 2017 - 10:24:52 AM

File

acs.jctc.5b00267.pdf
Publication funded by an institution

Identifiers

Citation

Qiantao Wang, Joshua A. Rackers, Chenfeng He, Rui Qi, Christophe Narth, et al.. A General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (6), pp.2609-2618. ⟨10.1021/acs.jctc.5b00267⟩. ⟨hal-01287207⟩

Share

Metrics

Record views

345

Files downloads

102