Journal article
Molecular Dynamics Simulations Predict a Favorable and Unique Mode of Interaction between Lithium (Li+) Ions and Hydrophobic Molecules in Aqueous Solution
Journal of chemical theory and computation, Vol.7(4), pp.818-824
04/01/2011
DOI: 10.1021/ct100521v
PMID: 26606333
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.
Details
- Title: Subtitle
- Molecular Dynamics Simulations Predict a Favorable and Unique Mode of Interaction between Lithium (Li+) Ions and Hydrophobic Molecules in Aqueous Solution
- Creators
- Andrew S. Thomas - University of IowaAdrian H. Elcock - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Journal of chemical theory and computation, Vol.7(4), pp.818-824
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/ct100521v
- PMID
- 26606333
- ISSN
- 1549-9618
- eISSN
- 1549-9626
- Number of pages
- 7
- Grant note
- 0448029 / NSF; National Science Foundation (NSF)
- Language
- English
- Date published
- 04/01/2011
- Academic Unit
- Physics and Astronomy; Biochemistry and Molecular Biology
- Record Identifier
- 9984293089602771
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