一种模型蛋白质的非平衡态与动力学和化学跃迁
Out-of-equilibrium versus dynamical and thermodynamical transitions for a model protein
摘要：
研究了一个非格点蛋白质模型的平衡态和非平衡态跃迁。特别是，进行机械展开的蛋白质的平衡动力学进行了研究，并通过使用的工作波动关系，系统的自由能景观进行评估。三个不同的结构转变被确定沿展开途径。此外，重建的自由能和势能曲线的内在结构形式主义，使我们能够把这些过渡与平衡的热转换相关的蛋白质折叠/展开直接对应。通过研究蛋白质结构在不同温度下的涨落，我们确定了与蛋白质的构型重排相关的动力学转变，这是热转变的前兆。
英文摘要：
Equilibrium and out-of-equilibrium transitions of an off-lattice protein model have been identified and studied. In particular, the out-of-equilibrium dynamics of the protein undergoing mechanical unfolding is investigated, and by using a work fluctuation relation, the system free energy landscape is evaluated. Three different structural transitions are identified along the unfolding pathways. Furthermore, the reconstruction of the the free and potential energy profiles in terms of inherent structure formalism allows us to put in direct correspondence these transitions with the equilibrium thermal transitions relevant for protein folding/unfolding. Through the study of the fluctuations of the protein structure at different temperatures, we identify the dynamical transitions, related to configurational rearrangements of the protein, which are precursors of the thermal transitions.
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