QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential
| Autor: | G. Andrés Cisneros, Jean-Philip Piquemal, Eric G. Kratz, Hatice Gökcan, Thomas A. Darden |
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| Přispěvatelé: | University of North Texas (UNT), National Institute of Environmental Health Sciences [Durham] (NIEHS-NIH), National Institutes of Health [Bethesda] (NIH), Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Quantum chemistry calculations
Water dimer Gaussian Molecular dynamics 010402 general chemistry 01 natural sciences Quantum chemistry Molecular physics QM/MM Article symbols.namesake Polarizability 0103 physical sciences [CHIM]Chemical Sciences General Materials Science Physical and Theoretical Chemistry Wave function ComputingMilieux_MISCELLANEOUS Physics 010304 chemical physics Force fields 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Potential energy surface symbols |
| Zdroj: | Journal of Physical Chemistry Letters Journal of Physical Chemistry Letters, American Chemical Society, 2018, 9 (11), pp.3062-3067. ⟨10.1021/acs.jpclett.8b01412⟩ |
| ISSN: | 1948-7185 |
| DOI: | 10.1021/acs.jpclett.8b01412⟩ |
| Popis: | 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 |
| Databáze: | OpenAIRE |
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