Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Phys Chem Chem Phys. 2022 Nov 9;24(43):26371-26397. doi: 10.1039/d2cp02883b.
Posttranslational modifications (PTMs) are an integral component to how cells respond to perturbation. While experimental advances have enabled improved PTM identification capabilities, the same throughput for characterizing how structural changes caused by PTMs equate to altered physiological function has not been maintained. In this Perspective, we cover the history of computational modeling and molecular dynamics simulations which have characterized the structural implications of PTMs. We distinguish results from different molecular dynamics studies based upon the timescales simulated and analysis approaches used for PTM characterization. Lastly, we offer insights into how opportunities for modern research efforts on PTM characterization may proceed given current state-of-the-art computing capabilities and methodological advancements.
翻译后修饰（PTMs）是细胞对扰动做出反应方式的一个不可或缺的组成部分。虽然实验进展提高了PTM的识别能力，但在表征PTM引起的结构变化如何等同于生理功能改变方面，却未能保持同样的通量。在这篇观点文章中，我们涵盖了计算建模和分子动力学模拟的历史，这些研究刻画了PTM的结构影响。我们根据模拟的时间尺度和用于PTM表征的分析方法，区分不同分子动力学研究的结果。最后，鉴于当前的先进计算能力和方法学进展，我们对现代PTM表征研究工作的机会如何推进提供见解。
