标题： 蛋白质动力学非遍历性的研究 显示英文标题

标题： Investigation on non-ergodicity of protein dynamics

摘要： 显微蛋白动力学的研究历史上一直给研究人员带来重大挑战，他们试图全面而详细地描述其多样且引人入胜的特性。 最近的实验和理论研究提出了蛋白质动力学可能是非遍历的假设。 从实践和理论的角度来看，这一发现的影响至关重要。 在本研究中，我们采用全原子分子动力学模拟，在从皮秒到纳秒的时间窗口内检验这些结果。 为此，我们使用了广泛使用的统计工具。 我们的发现挑战了之前研究得出的结论，这些研究认为蛋白质表现出非遍历动力学。 相反，我们证明偏离遍历行为的现象是由于所研究量的不完全收敛所致。 此外，我们讨论了那些暗示在更大的时间窗口内可能打破遍历假设的发现的意义，这些发现并未在本研究中直接进行调查。 显示英文摘要

摘要： The study of microscopic protein dynamics has historically presented significant challenges to researchers seeking to develop a comprehensive and detailed description of its diverse and intriguing features. Recent experimental and theoretical studies have proposed the hypothesis that protein dynamics may be non-ergodic. The implications of this finding are of paramount importance from both a practical and theoretical standpoint. In this study, we employ all-atom molecular dynamics simulations to examine these results over a time window spanning from picoseconds to nanoseconds. To this end, we utilize widely used statistical tools. Our findings challenge the conclusions of previous studies, which suggested that proteins exhibit non-ergodic dynamics. Instead, we demonstrate that deviations from ergodic behavior are due to incomplete convergence of the investigated quantities. Additionally, we discuss the implications of findings that suggest a potential breaking of the ergodic hypothesis over larger time windows, which were not directly investigated in this study.