%0 DATA
%A Hatice, Gökcan
%A Eric, Kratz
%A Thomas A., Darden
%A Jean-Philip, Piquemal
%A G. Andrés, Cisneros
%D 2018
%T QM/MM Simulations with the Gaussian Electrostatic
Model: A Density-based Polarizable Potential
%U https://acs.figshare.com/articles/QM_MM_Simulations_with_the_Gaussian_Electrostatic_Model_A_Density-based_Polarizable_Potential/6328571
%R 10.1021/acs.jpclett.8b01412.s001
%2 https://acs.figshare.com/ndownloader/files/11600981
%K MM environment
%K calculation
%K 2013 9
%K QM wave functions
%K polarizable potentials
%K water dimers
%K implementation
%K AMOEBA
%K interaction energy component
%K Density-based Polarizable
%K GEM
%K interaction energy
%K energy surface
%K theory Comput
%K charge-transfer term
%K SAPT
%K water dimer
%X 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.