论文标题
极为罕见的超快速非平衡过程可以接近平衡：RNA展开和重折叠
Extremely rare ultra-fast non-equilibrium processes can be close to equilibrium: RNA unfolding and refolding
论文作者
论文摘要
我们从数值上研究了不同外力影响的RNA二级结构的行为。这允许在最终的快速展开和重新折叠过程中测量工作$ W $。在这里，我们研究了中型发夹结构。使用复杂的大型探测算法，我们能够以高精度的概率测量工作分布，从而小至$ 10^{ - 46} $。由于这种精度并与精确的自由能计算进行了比较，我们能够验证Crooks和Jarzynski的定理。此外，我们分析了力扩展曲线以及在展开和重新折叠典型平衡过程和非平衡过程的过程中二级结构的配置，并根据所测量的工作$ W $的选定值（典型和稀有）条件。我们发现，工作值分别与应用骗子和jarzynski定理最相关的非平衡过程与均衡过程最相似。因此，相对于单纯的标量变量的平衡和非平衡行为的相似性，该变量以很小的概率发生，但可以以受控但非目标的方式生成，与沿全部动态轨迹采样的一组配置集有关。
We study numerically the behavior of RNA secondary structures under influence of a varying external force. This allows to measure the work $W$ during the resulting fast unfolding and refolding processes. Here, we investigate a medium-size hairpin structure. Using a sophisticated large-deviation algorithm, we are able to measure work distributions with high precision down to probabilities as small as $10^{-46}$. Due to this precision and by comparison with exact free-energy calculations we are able to verify the theorems of Crooks and Jarzynski. Furthermore, we analyze force-extension curves and the configurations of the secondary structures during unfolding and refolding for typical equilibrium processes and non-equilibrium processes, conditioned to selected values of the measured work $W$, typical and rare ones. We find that the non-equilibrium processes where the work values are close to those which are most relevant for applying Crooks and Jarzynski theorems, respectively, are most and quite similar to the equilibrium processes. Thus, a similarity of equilibrium and non-equilibrium behavior with respect to a mere scalar variable, which occurs with a very small probability but can be generated in a controlled but non-targeted way, is related to a high similarity for the set of configurations sampled along the full dynamical trajectory.
