IS WATER-STRUCTURE AROUND HYDROPHOBIC GROUPS CLATHRATE-LIKE
IS WATER-STRUCTURE AROUND HYDROPHOBIC GROUPS CLATHRATE-LIKE
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DOI：
10.1073/pnas.92.18.8308
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发表时间：
1995-08-29
影响因子：
11.1
通讯作者：
HEADGORDON, T
中科院分区：
文献类型：
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作者：
HEADGORDON, T
术语“包合物结构”通过列举溶剂化壳层和壳-体界面中的氢键环尺寸并将其与使用ST 4水模型的体对照进行比较，来量化非极性基团的溶剂化。对于明显的笼形结构，预期沿着疏水表面的分布以五边形为主，六边形和较大的多边形显著耗尽。虽然该区域中的分布确实以大量五边形为特征，但六边形和较大的环也有显著贡献。通过计算的多边形分布通过壳-体界面表明，当水结构是高度合作的沿着疏水表面，氢键路径导致回体，然后减少，这些结果是定性一致的观察，疏水性是成比例的非极性溶质表面积。
The term ''clathrate structure'' is quantified for solvation of nonpolar groups by enumerating hydrogen-bonded ring sizes both in the solvation shell and through the shell-bulk interface and comparing it to a bulk control using the ST4 water model. For clathrate-like structure to be evident, the distributions along the hydrophobic surface are expected to be dominated by pentagons, with significant depletion of hexagons and larger polygons, While the distribution in this region is indeed distinguished by a large number of pentagons, there are significant contributions from hexagons and larger rings as well. Calculated polygon distributions through the shell-bulk interface indicate that when water structure is highly cooperative along the hydrophobic surface, hydrogen-bonded pathways leading back into bulk are then reduced, These results are qualitatively consistent with the observation that hydrophobicity is proportional to the nonpolar solute surface area.