ABSOLUTE FREE-ENERGIES IN BIOMOLECULAR SYSTEMS

被引：28

作者：

STOESSEL, JP ^{[1
]}

NOWAK, P ^{[1
]}

机构：

[1] BIOSYM TECHNOL INC,SAN DIEGO,CA 92121

来源：

MACROMOLECULES | 1990年 / 23卷 / 07期

关键词：

Mathematical Techniques--Harmonic Analysis - Molecules--Computer Simulation - Polypeptides--Molecular Structure - Proteins--Molecular Structure - Thermodynamics--Statistical Mechanics;

D O I：

10.1021/ma00209a014

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

We investigate a technique for convenient, accurate, and numerically efficient determination of absolute free energies of biomolecular conformations, regardless of mechanical stability and applicable to systems in vacuo or in solution, under any conditions of temperature and volume. It is anticipated that this free energy approach will aid elucidation of free energy surfaces in phase space and thermodynamic consequences to changes in structure and environment. © 1990, American Chemical Society. All rights reserved.

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页码：1961 / 1965

页数：5

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