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research article

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Beerepoot, Maarten T. P.
•
Steindal, Arnfinn Hykkerud
•
List, Nanna Holmgaard
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2016
Journal of Chemical Theory and Computation

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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Type
research article
DOI
10.1021/acs.jctc.5b01000
Web of Science ID

WOS:000374196400026

Author(s)
Beerepoot, Maarten T. P.
Steindal, Arnfinn Hykkerud
List, Nanna Holmgaard
Kongsted, Jacob
Olsen, Jogvan Magnus Haugaard
Date Issued

2016

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

12

Issue

4

Start page

1684

End page

1695

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC  
Available on Infoscience
July 19, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/127323
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