FREE-ENERGY OF ASSOCIATION OF THE K+18-CROWN-6 COMPLEX IN WATER - A NEW MOLECULAR-DYNAMICS STUDY

被引：119

作者：

DANG, LX ^{[1
]}

KOLLMAN, PA ^{[1
]}

机构：

[1] UNIV CALIF SAN FRANCISCO, DEPT PHARMACEUT CHEM, SAN FRANCISCO, CA 94143 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 01期

关键词：

D O I：

10.1021/j100001a011

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 ; 081704 ;

摘要：

We present a study of free energy profile, or potential of mean force (pmf), for the association of K+ to 18-crown-6 in water. The counterion Cl- is included, and all long-range interactions are computed via the Ewald summation method. The present results indicate that the minimum free energy is located at the crown ether center of mass and similar to the complex observed in the solid state or simulated in vacuo. In addition, the crown ether retains its D-3d geometry with a small fluctuation throughout the simulations. The calculated binding free energy, and the corresponding association constant, compare reasonably with experimental measurements made on the same system.

引用

页码：55 / 58

页数：4

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