title: Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent.
abstract: To avoid repeated, computationally expensive QM solute calculations while sampling MM solvent in QM/MM simulations, a new approach for constructing an implicit solvent model by coarse-graining the solvent properties over many explicit solvent configurations is proposed. The solvent is modeled using a polarizable force field that is parameterized in terms of distributed multipoles (electrostatics), polarizabilities (induction), and frequency-dependent polarizabilities (dispersion). The coarse-graining procedure exploits the ability to translate these properties to the center of each coarse-graining cell and average them over many solvent configurations before interacting them with the solute. A single coarse-grained QM/MM calculation of the interaction between a formamide solute and aqueous solvent reproduces the much more expensive average over many explicit QM/MM calculations with kJ/mol accuracy.
authors.affiliation: Department of Chemistry, University of California, Riverside, California 92521, USA.
authors.forename: Kelly L
authors.initials: KL
authors.lastname: Theel
authors.forename: Shuhao
authors.initials: S
authors.lastname: Wen
authors.forename: Gregory J O
authors.initials: GJ
authors.lastname: Beran