title: Multiscale Simulation of Liquid Water Using a Four-to-One Mapping for Coarse-Graining.
abstract: We present a multiresolution simulation scheme for the solvent environment where four atomistic water molecules are mapped onto one coarse-grained bead. Soft restraining potentials are used to allow a resolution exchange of four water molecules into a single coarse-grained site. We first study the effect of adding restraining potentials in liquid water using full all-atom simulations. The usage of very soft restraining potentials to bundle four nearest neighbor water molecules does not disrupt the hydrogen bonding patterns in the liquid water. The structural properties of the first solvation shell around hydrophobic, hydrophilic, and ionic solutes are well preserved when soft restraining potentials are added. By modeling a bundle of four water molecules as a single molecule, a smooth transition and free exchange between coarse-grained and all-atom resolution is possible by using the adaptive resolution scheme (AdResS).
authors.affiliation: Fischell Department of Bioengineering, University of Maryland , College Park, Maryland 20742, United States.
authors.forename: Anu
authors.initials: A
authors.lastname: Nagarajan
authors.affiliation: Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: Christoph
authors.initials: C
authors.lastname: Junghans
authors.affiliation: Fischell Department of Bioengineering, University of Maryland , College Park, Maryland 20742, United States.
authors.forename: Silvina
authors.initials: S
authors.lastname: Matysiak