Department of Chemistry and Institute for Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA.
J Chem Phys. 2017 Feb 21;146(7):071101. doi: 10.1063/1.4977177.
Recent experiments and simulation studies showed that protein/DNA folding barriers inferred from folding rates or from potentials of mean force are often much higher than the barriers estimated from the distributions of transition path times. Here a toy model is used to explain a possible origin of this effect: It is shown that when the transition in question involves an entropic barrier, the one-dimensional Langevin model commonly used to interpret experimental data, while adequately predicting the transition rate, fails to describe the properties of the subset of the trajectories that form the transition path ensemble; the latter may still be describable in terms of a one-dimensional model, but with a different potential, just as observed experimentally.
最近的实验和模拟研究表明，从折叠速率或平均力势推断出的蛋白质/DNA 折叠势垒往往远高于从转变途径时间分布中估算出的势垒。在这里，使用一个玩具模型来解释这种效应可能的起源：研究表明，当所涉及的转变涉及熵势垒时，通常用于解释实验数据的一维 Langevin 模型虽然可以充分预测转变速率，但无法描述形成转变途径集合的轨迹子集的性质；后者仍然可以用一维模型来描述，但势垒不同，就像实验中观察到的那样。
