Department of Chemistry and Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, USA.
J Chem Phys. 2010 Dec 14;133(22):221101. doi: 10.1063/1.3522773.
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.
在疏水分子的溶剂化壳层中形成结构氢键网络对于大量的水介导过程至关重要。在这方面，一个长期存在的争论涉及疏水溶质对主体水的相互影响以及主体氢键网络在支持疏水分子溶剂化结构中的作用。在这方面，我们进行了各种疏水分子溶剂化的分子动力学研究，通过采用自适应分辨率方法，可以分析溶剂周围不同区域的影响，该方法可以系统地分离疏水分子周围水中的局部和非局部因素。研究了不同大小的多种疏水溶质和水与溶质之间的两种不同模型相互作用。
