Helix–coil transitions in a simple polypeptide model
Helix–coil transitions in a simple polypeptide model
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简单多肽模型中的螺旋-螺旋转变
DOI：
10.1002/bip.1980.360191108
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发表时间：
1980
期刊：
影响因子：
2.9
通讯作者：
R. Levy
中科院分区：
文献类型：
--
作者：
J. McCammon;S. Northrup;M. Karplus;R. Levy
描述了多肽链的简化模型。每个残基由单个相互作用中心表示。链的能量和作用在每个残基上的力作为残基坐标的函数给出。包括近似溶剂的影响和螺旋形成的稳定能的条款。该模型被用来研究平衡和动力学方面的螺旋线圈过渡。研究的平衡性质包括螺旋线圈平衡常数和它们对链位置的依赖性。动力学性质的研究通过随机模拟的布朗运动的链在其溶剂环境。残留物的运动中的相关性被发现有一个重要的影响螺旋线圈过渡率。
A simplified model of a polypeptide chain is described. Each residue is represented by a single interaction center. The energy of the chain and the force acting on each residue are given as a function of the residue coordinates. Terms to approximate the effect of solvent and the stabilization energy of helix formation are included. The model is used to study equilibrium and dynamical aspects of the helix–coil transition. The equilibrium properties examined include helix–coil equilibrium constants and their dependence on chain position. Dynamical properties are examined by a stochastic simulation of the Brownian motion of the chain in its solvent surroundings. Correlations in the motions of the residues are found to have an important influence on the helix–coil transition rates.