title: Molecular Dynamics Simulations Predict a Favorable and Unique Mode of Interaction between Lithium (Li(+)) Ions and Hydrophobic Molecules in Aqueous Solution.
abstract: We report the results of molecular dynamics simulations of the interaction thermodynamics of group I cations with hydrophobic molecules in water using a variety of nonpolarizable force fields. Surprisingly, we find that the Li(+) ion is predicted to form thermodynamically favorable interactions with methane and neopentane using a new mode of recognition that is intermediate between a direct contact and a solvent-separated complex. Further simulations show that this favorable interaction is only predicted by ion parameter sets that correctly reproduce Li(+)'s experimental hydration number.
authors.affiliation: Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States.
authors.forename: Andrew S
authors.initials: AS
authors.lastname: Thomas
authors.affiliation: Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States.
authors.forename: Adrian H
authors.initials: AH
authors.lastname: Elcock