Molecular Dynamics Simulations Predict a Favorable and Unique Mode of Interaction between Lithium (Li(+)) Ions and
Andrew S Thomas1, Adrian H Elcock1
1Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States.
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.
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