期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 4, 页码 1684-1695出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b01000
关键词
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资金
- Research Council of Norway through a Centre of Excellence Grant [179568/V30]
- European Research Council through a Starting Grant [279619]
- Norwegian Supercomputer Program [NN4654K]
- BioStruct
- Norwegian national graduate school in structural biology
- Danish Council for Independent Research (DFF) through Sapere Aude research career program
- Lundbeck Foundation
- Villum foundation
We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use of averaged parameters reduces the computational cost to obtain the embedding potential, which can otherwise be a rate-limiting step in calculations involving large environments. The parameters are evaluated by analyzing the quality of the resulting molecular electrostatic potentials with respect to full QM potentials. We show that a combination of geometry-specific parameters for solvent molecules close to the QM region and averaged parameters for solvent molecules further away allows for efficient polarizable embedding multiscale modeling without compromising the accuracy. The results are promising for the development of general embedding parameters for biomolecules, where the reduction in computational cost can be considerable.
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