肽聚集过程的热力学。从三种统计集成的视角分析
Thermodynamics of Peptide Aggregation Processes. An Analysis from Perspectives of Three Statistical Ensembles
摘要：
我们采用介观模型研究蛋白质类疏水极性杂聚物的聚集过程。通过multicanonical Monte Carlo计算机模拟，我们发现强有力的迹象表明，肽聚集是一个相分离的过程中，微正则熵表现出凸入侵者由于不可忽略的小系统的表面效应。我们从多正则，正则和微正则的角度分析了伴随着聚集过程的构象转变的热力学性质。事实证明，微正则描述是特别有利的，因为它允许解开在热力学区域中的相分离转变的细节，其中温度不再是合适的外部控制参数。
英文摘要：
We employ a mesoscopic model for studying aggregation processes of protein-like hydrophobic-polar heteropolymers. By means of multicanonical Monte Carlo computer simulations, we find strong indications that peptide aggregation is a phase separation process, in which the microcanonical entropy exhibits a convex intruder due to nonnegligible surface effects of the small systems. We analyze thermodynamic properties of the conformational transitions accompanying the aggregation process from the multicanonical, canonical, and microcanonical perspective. It turns out that the microcanonical description is particularly advantageous as it allows for unraveling details of the phase-separation transition in the thermodynamic region, where the temperature is not a suitable external control parameter anymore.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
