Pohorille A
Exobiology Branch, NASA-Ames Research Center, Moffett Field, California 94035-1000, USA.
Pol J Chem. 1998 Jul;72(7):1680-90.
The size distributions of transient cavities in water and organic liquids, obtained from computer simulations, have provided a new means to analyze the nature of the hydrophobic effect and to evaluate the adequacy of different analytical models of this effect. The poor solubility of non-polar solutes in water is attributed to a low probability of finding in water cavities of atomic and molecular size. It has been shown that water applies more force per unit area of cavity surface than do hydrocarbon liquids. Models that successfully capture the main characteristics of the hydrophobic effect must at least include information about the density and the radial distribution of oxygen atoms in liquid water. One such model, quantitatively accurate for molecular solutes of arbitrary shape, is presented.
通过计算机模拟获得的水和有机液体中瞬时空穴的尺寸分布，为分析疏水效应的本质以及评估该效应不同分析模型的适用性提供了一种新方法。非极性溶质在水中的低溶解度归因于在原子和分子尺寸的水空穴中出现的概率较低。研究表明，水在空穴表面单位面积上施加的力比烃类液体更大。成功捕捉疏水效应主要特征的模型必须至少包含液态水中氧原子密度和径向分布的信息。本文提出了一种对任意形状分子溶质都定量准确的此类模型。
