分子折叠和聚集过程的介观性质
Mesoscopic Properties of Molecular Folding and Aggregation Processes
摘要：
蛋白质折叠、肽聚集和结晶，以及分子在柔软或固体基质上的吸附，都有一个共同的基本特征：在所有这些过程中，结构的形成都是由排列成链状大分子的分子亚基的集体合作行为所引导的。蛋白质经历与热力学相变相关的构象转变。然而，对于有限长度的链，构象（伪）相之间的交叉的重要差异在于，这些转变通常是相当平滑的过程，即，热力学活动不一定由强熵或能量波动来表示。然而，为了理解分子结构形成过程的一般性质，从统计物理学的角度分析介观模型，使第一次洞察到小系统中的构象转变的性质。在这里，我们回顾了最近的结果，通过复杂的广义系综计算机模拟的最小粗粒度模型。
英文摘要：
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative behavior of the molecular subunits lining up to build chainlike macromolecules. Proteins experience conformational transitions related to thermodynamic phase transitions. For chains of finite length, an important difference of crossovers between conformational (pseudo)phases is, however, that these transitions are typically rather smooth processes, i.e., thermodynamic activity is not necessarily signalized by strong entropic or energetic fluctuations. Nonetheless, in order to understand generic properties of molecular structure-formation processes, the analysis of mesoscopic models from a statistical physics point of view enables first insights into the nature of conformational transitions in small systems. Here, we review recent results obtained by means of sophisticated generalized-ensemble computer simulations of minimalistic coarse-grained models.
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