论文标题
两态蛋白质折叠动力学中的第一季度时间分布：探索本地状态与克服自由能屏障
First-Passage Time Distributions in Two-State Protein Folding Kinetics: Exploring the Native-Like States vs Overcoming the Free Energy Barrier
论文作者
论文摘要
我们使用β-发蛋白蛋白作为两态文件夹的代表性示例，研究了天然状态的探索如何影响折叠动力学。已经发现，第一通道时间（FPT）分布本质上是单个指数的，不仅是为了克服分离出展开和类似天然的状态的自由能屏障，而且还可以使时代在本地状态中找到天然状态。如果该蛋白质比克服自由能屏障的时间更长一段时间，发现自由能屏障的特征是高温的特征，那么所得的FPT分布到达本地状态仍然接近指数，而是平均FPT（MFPT）不是由自由能屏障的高度确定的，而是由时间探索本地样式的状态。克服自由能屏障的平均时间与Kramers速率公式是合理的一致性，并且通常比MFPT短得多。在天然状态中找到天然状态的时间随温度而增加，这解释了MFPT对温度的已知U形依赖性。
Using a beta-hairpin protein as a representative example of two-state folders, we studied how the exploration of native-like states affects the folding kinetics. It has been found that the first-passage time (FPT) distributions are essentially single-exponential not only for the times to overcome the free energy barrier that separates unfolded and native-like states but also for the times to find the native state among the native-like ones. If the protein explores native-like states for a time much longer than the time to overcome the free energy barrier, which was found to be characteristic of high temperatures, the resulting FPT distribution to reach the native state remains close to exponential but the mean FPT (MFPT) is determined not by the height of the free energy barrier but by the time to explore native-like states. The mean time to overcome the free energy barrier is found to be in reasonable agreement with the Kramers rate formula and generally far shorter than the MFPT to reach the native state. The time to find the native state among native-like ones increases with temperature, which explains the known U-shape dependence of the MFPTs on temperature.
