Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 11, Pages 3062-3067Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01412
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Funding
- NSF [CHE-1531468]
- [R01GM108583]
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM108583] Funding Source: NIH RePORTER
- Division Of Materials Research [1531468] Funding Source: National Science Foundation
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The use of advanced polarizable potentials in quantum mechanical/molecular mechanical (QM/MM) simulations has been shown to improve the overall accuracy of the calculation. We have developed a density-based potential called the Gaussian electrostatic model (GEM), which has been shown to provide very accurate environments for QM wave functions in QM/MM. In this contribution we present a new implementation of QM/GEM that extends our implementation to include all components (Coulomb, exchange-repulsion, polarization, and dispersion) for the total intermolecular interaction energy in QM/MM calculations, except for the charge-transfer term. The accuracy of the method is tested using a subset of water dimers from the water dimer potential energy surface reported by Babin et al. (J. Chem. Theory Comput. 2013 9, 5395-5403). Additionally, results of the new implementation are contrasted with results obtained with the classical AMOEBA potential. Our results indicate that GEM provides an accurate MM environment with average root mean-square error <0.15 kcal/mol for every intermolecular interaction energy component compared with SAPT2+3/aug-cc-pVTZ reference calculations.
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