小系统结构转变的统计分析
Statistical Analysis of Structural Transitions in Small Systems
摘要：
我们讨论了一般的热力学性质的分子结构形成过程，如蛋白质折叠的简化，粗粒度的模型。伴随这些过程的构象转变表现出相似的热力学相变，但也显着的差异，因为我们在这里研究的系统是非常小的。这些过渡的微正则统计分析的有用性与典型的解释相比，强调。结果是通过采用先进的广义系综马尔可夫链蒙特卡罗方法。
英文摘要：
We discuss general thermodynamic properties of molecular structure formation processes like protein folding by means of simplified, coarse-grained models. The conformational transitions accompanying these processes exhibit similarities to thermodynamic phase transitions, but also significant differences as the systems that we investigate here are very small. The usefulness of a microcanonical statistical analysis of these transitions in comparison with a canonical interpretation is emphasized. The results are obtained by employing sophisticated generalized-ensemble Markov-chain Monte Carlo methodologies.
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