论文标题
将实验数据与分子模拟整合以研究RNA结构动力学
Integrating experimental data with molecular simulations to investigate RNA structural dynamics
论文作者
论文摘要
构象动力学对于核糖核酸（RNA）功能至关重要。核磁共振，冷冻电子显微镜，小角度和广角X射线散射，化学探测，单分子Försterresonance Enermance Energy转移，甚至在不同时间和空间分辨率下探测RNA动力学等技术。它们与准确的原子分子动力学（MD）仿真相结合为RNA动力学的定量和详细研究铺平了道路。首先，实验为MD模拟提供了定量验证工具。其次，可用的数据可用于完善模拟结构集合以匹配实验。最后，与实验的比较允许改善可将数据传输到无法获得数据的新系统的MD力场。在这里，我们回顾了最近的文献，并提供了有关该领域的观点。
Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule Förster resonance energy transfer or even thermal or mechanical denaturation experiments probe RNA dynamics at different time and space resolutions. Their combination with accurate atomistic molecular dynamics (MD) simulations paves the way for quantitative and detailed studies of RNA dynamics. First, experiments provide a quantitative validation tool for MD simulations. Second, available data can be used to refine simulated structural ensembles to match experiments. Finally, comparison with experiments allows for improving MD force fields that are transferable to new systems for which data is not available. Here we review the recent literature and provide our perspective on this field.
