Generalized Yvon-Born-Green Theory for Molecular Systems

被引：90

作者：

Mullinax, J. W. ^{[1
]}

Noid, W. G. ^{[1
]}

机构：

[1] Penn State Univ, Dept Chem, University Pk, PA 16802 USA

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 19期

关键词：

OPTIMIZED CLUSTER EXPANSIONS; GLOBULAR-PROTEINS; CLASSICAL FLUIDS; FOLDED STATES; SIMULATION; POTENTIALS; EQUATIONS; DYNAMICS;

D O I：

10.1103/PhysRevLett.103.198104

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We employ a basis set representation for classical force fields to derive an original system of exact integral equations relating each mode in the force field to an associated set of structural correlation functions. This generalized Yvon-Born-Green theory provides a framework for interpreting complex many-body correlations and also for variationally determining optimal interaction potentials for proteins and other complex molecules directly from structural correlation functions.

引用

页数：4

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