A look inside the cavity of hydrated α-cyclodextrin:: A computer simulation study

被引：33

作者：

Georg, HC ^{[1
]}

Coutinho, K ^{[1
]}

Canuto, S ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 413卷 / 1-3期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/j.cplett.2005.07.036

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

Monte Carlo simulations of hydrated alpha-cyclodextrin are made to analyze the properties of the water molecules inside the hydrophobic cavity. An average of five water molecules is found in the cavity, where only 2.4 are hydrogen bonded to the alpha-CD. The hydrogen-bond interactions between the alpha-CD and the inner water molecules are reduced when compared with those outside the cavity. The free energy of binding one water molecule inside the hydrated alpha-CD is obtained using the thermodynamic perturbation theory. From these the entropy contribution is obtained to ascertain the hydrophobic strength of the cavity. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：16 / 21

页数：6

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