螺旋-线团相变的从头算理论
Ab initio theory of helix-coil phase transition
摘要：
本文提出了一种基于统计力学的理论方法来处理丙氨酸多肽中的α-螺旋-无规卷曲转变。我们认为这个过程是一个一阶相变和发展的理论是免费的模型参数，是完全基于基本的物理原理。它描述了系统的基本化学性质，如热容量，相变温度和其他从分析的多肽势能面计算作为两个二面角的函数，负责多肽扭曲。所提出的理论是通用的，经过一些修改，可以应用于描述其他复杂分子系统（例如蛋白质，DNA，纳米管，原子团簇，富勒烯）中的相变。
英文摘要：
In this paper we suggest a theoretical method based on the statistical mechanics for treating the alpha-helix-random coil transition in alanine polypeptides. We consider this process as a first-order phase transition and develop a theory which is free of model parameters and is based solely on fundamental physical principles. It describes essential thermodynamical properties of the system such as heat capacity, the phase transition temperature and others from the analysis of the polypeptide potential energy surface calculated as a function of two dihedral angles, responsible for the polypeptide twisting. The suggested theory is general and with some modification can be applied for the description of phase transitions in other complex molecular systems (e.g. proteins, DNA, nanotubes, atomic clusters, fullerenes).
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