非极性腔中的水簇。
Water clusters in nonpolar cavities.
作者信息
Vaitheeswaran Subramanian, Yin Hao, Rasaiah Jayendran C, Hummer Gerhard
机构信息
National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Bethesda, MD 20892-0520, USA.
出版信息
Proc Natl Acad Sci U S A. 2004 Dec 7;101(49):17002-5. doi: 10.1073/pnas.0407968101. Epub 2004 Nov 30.
Abstract
We explore the structure and thermodynamics of water clusters confined in nonpolar cavities. By calculating the grand-canonical partition function term by term, we show that small nonpolar cavities can be filled at equilibrium with highly structured water clusters. The structural and thermodynamic properties of these encapsulated water clusters are similar to those observed experimentally in the gas phase. Water filling is highly sensitive to the size of the cavity and the strength of the interactions with the cavity wall. Water penetration into pores can thus be modulated by small changes in the polarity and structure of the cavity. Implications on water penetration into proteins are discussed.
摘要
我们研究了限制在非极性空腔中的水团簇的结构和热力学性质。通过逐项计算巨正则配分函数，我们表明，在平衡状态下，小的非极性空腔可以被高度结构化的水团簇填充。这些被包裹的水团簇的结构和热力学性质与在气相中实验观察到的性质相似。水的填充对空腔的大小以及与空腔壁相互作用的强度高度敏感。因此，空腔极性和结构的微小变化可以调节水进入孔隙的过程。文中还讨论了其对水进入蛋白质的影响。
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