小肽折叠的特征温度
Characteristic Temperatures of Folding of a Small Peptide
摘要：
我们进行了一个广义系综模拟的小肽考虑到所有原子之间的相互作用。从这个模拟中，我们得到了在很宽的温度范围内的热力学量。特别地，我们证明了小肽的折叠是一个多阶段的过程，它与两个特征温度T_θ和T_f有关。我们的研究结果为能源景观图和漏斗概念提供了支持证据。这些想法以前开发的背景下，简化的蛋白质模型的研究，并在这里第一次检查的全原子蒙特卡罗模拟。
英文摘要：
We perform a generalized-ensemble simulation of a small peptide taking the interactions among all atoms into account. From this simulation we obtain thermodynamic quantities over a wide range of temperatures. In particular, we show that the folding of a small peptide is a multi-stage process associated with two characteristic temperatures, the collapse temperature T_θ and the folding temperature T_f. Our results give supporting evidence for the energy landscape picture and funnel concept. These ideas were previously developed in the context of studies of simplified protein models, and here for the first time checked in an all-atom Monte Carlo simulation.
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