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Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Permanent link
https://hdl.handle.net/10037/11239
DOI
https://doi.org/10.1021/acs.jctc.5b01000
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Date
2016-03-03
Type
Journal article
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Author
Beerepoot, Maarten; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard
Abstract
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 de- velopment of general embedding parameters for biomolecules, where the reduction in computational cost can be considerable.
Description
Published version available in J. Chem. Theory Comput., 2016, 12 (4), pp 1684–1695.
Publisher
American Chemical Society
Citation
Beerepoot MTP, Steindal AHS, List NH, Kongsted J, Olsen JMH. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties. Journal of Chemical Theory and Computation. 2016;12(4):1684-1695
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