| Literature DB >> 21171675 |
Bradley P Lambeth1, Christoph Junghans, Kurt Kremer, Cecilia Clementi, Luigi Delle Site.
Abstract
The formation of structured hydrogen bond networks in the solvation shells immediate to hydrophobic solutes is crucial for a large number of water mediated processes. A long lasting debate in this context regards the mutual influence of the hydrophobic solute into the bulk water and the role of the hydrogen bond network of the bulk in supporting the solvation structure around a hydrophobic molecule. In this context we present a molecular dynamics study of the solvation of various hydrophobic molecules where the effect of different regions around the solvent can be analyzed by employing an adaptive resolution method, which can systematically separate local and nonlocal factors in the structure of water around a hydrophobic molecule. A number of hydrophobic solutes of different sizes and two different model potential interactions between the water and the solute are investigated.Entities:
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Year: 2010 PMID: 21171675 DOI: 10.1063/1.3522773
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488