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/content/aip/journal/jcp/133/22/10.1063/1.3522773
2010-12-09
2016-12-05

Abstract

The formation of structuredhydrogen bond networks in the solvation shells immediate to hydrophobicsolutes is crucial for a large number of water mediated processes. A long lasting debate in this context regards the mutual influence of the hydrophobicsolute 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 hydrophobicsolutes of different sizes and two different model potential interactions between the water and the solute are investigated.

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