肽聚集过程的微正则分析
Microcanonical Analyses of Peptide Aggregation Processes
摘要：
我们建议使用微正则分析的数值研究肽聚集过渡。对有限长度的疏水-极性连续介质相互作用模型进行多正则蒙特卡罗模拟，发现微正则熵在过渡区表现为凸性，导致负的微正则比热.由于这种效应也被认为是在一阶类似的过渡的其他有限系统，我们的研究结果提供了明确的证据，最近的提示，在一阶类似的过渡的有限系统的相分离的特点，从这个微正则视图的利润。
英文摘要：
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite length, we find that the microcanonical entropy behaves convex in the transition region, leading to a negative microcanonical specific heat. As this effect is also seen in first-order-like transitions of other finite systems, our results provide clear evidence for recent hints that the characterisation of phase separation in first-order-like transitions of finite systems profits from this microcanonical view.
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