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反平行β-折叠/卷曲平衡的统计力学模型。

A statistical mechanical model for antiparallel beta-sheet/coil equilibrium.

作者信息

Hong Liu

机构信息

Zhou Pei-Yuan Center for Applied Mathematics, Tsinghua University, Beijing 100084, People's Republic of China.

出版信息

J Chem Phys. 2008 Dec 14;129(22):225101. doi: 10.1063/1.3028635.

Abstract

In this paper, a simple statistical mechanical model for the antiparallel beta-sheet/coil equilibrium is constructed. It is based on the transfer matrix method, which has been widely used in the helix/coil transition theory. However, to correctly represent the structure of antiparallel beta-sheet, we have to extend the former numerical matrix to an 11x11 operator one. All calculation rules of the operators are given, which can be automatically done by computers. In the end, the partition functions for homopolymers of varied lengths, applications to experimental data, and detailed antiparallel beta-sheet/coil transition are shown.

摘要

本文构建了一个用于反平行β折叠/卷曲平衡的简单统计力学模型。它基于转移矩阵法,该方法已在螺旋/卷曲转变理论中得到广泛应用。然而,为了正确表示反平行β折叠的结构,我们必须将先前的数值矩阵扩展为一个11×11的算符矩阵。给出了所有算符的计算规则,这些规则可由计算机自动完成。最后,展示了不同长度均聚物的配分函数、对实验数据的应用以及详细的反平行β折叠/卷曲转变情况。

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