EFFECTS OF SOLVENT ON THE CONFORMATION AND THE COLLECTIVE MOTIONS OF A PROTEIN .3. FREE-ENERGY ANALYSIS BY THE EXTENDED RISM THEORY

被引：43

作者：

KITAO, A ^{[1
]}

HIRATA, F ^{[1
]}

GO, N ^{[1
]}

机构：

[1] KYOTO UNIV, FAC SCI, DEPT CHEM, SAKYO KU, KYOTO 60601, JAPAN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 39期

关键词：

D O I：

10.1021/j100141a053

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：

The equilibrium hydration properties of melittin, a small protein, are studied on the basis of the extended RISM (XRISM) theory, an integral equation method in liquid state. The radial distribution functions of water molecules around the 436 protein atoms are determined and are compared with those obtained by the molecular dynamics simulation. The free energy profiles along the first two normal modes of the protein are also calculated. The results show a clear multiminima feature in the potential profile not observed in vacuum, supporting the conclusion we have previously deduced from the molecular dynamics study.

引用

页码：10231 / 10235

页数：5

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