Hansmann U H, Masuya M, Okamoto Y
Department of Theoretical Studies, Institute for Molecular Science, Okazaki, Aichi 444, Japan.
Proc Natl Acad Sci U S A. 1997 Sep 30;94(20):10652-6. doi: 10.1073/pnas.94.20.10652.
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 multistage process associated with two characteristic temperatures, the collapse temperature Ttheta and the folding temperature T. 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 are checked in an all-atom Monte Carlo simulation.
我们对一个小肽进行了广义系综模拟，其中考虑了所有原子之间的相互作用。通过该模拟，我们获得了宽温度范围内的热力学量。特别地，我们表明小肽的折叠是一个与两个特征温度相关的多阶段过程，即塌缩温度Tθ和折叠温度T。我们的结果为能量景观图和漏斗概念提供了支持证据。这些观点先前是在简化蛋白质模型的研究背景下提出的，在此通过全原子蒙特卡罗模拟进行了检验。
