论文标题
蛋白质翻译后修饰的三十年分子动力学模拟
Thirty years of molecular dynamics simulations on posttranslational modifications of proteins
论文作者
论文摘要
翻译后修饰（PTM）是细胞如何响应扰动的组成部分。尽管实验进步已经提高了PTM识别功能，但表征PTMS引起的结构变化等于生理功能的改变的吞吐量相同。从这个角度来看，我们涵盖了计算建模和分子动力学仿真的历史，这些历史表征了PTM的结构含义。我们根据模拟的时间尺度和用于PTM表征的分析方法来区分不同的分子动力学研究结果。最后，我们提供了有关在当前最新计算能力和方法论进步的情况下，可以进行硅氧硅PTM表征的现代研究机会的见解。
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 in silico PTM characterization may proceed given current state-of-the-art computing capabilities and methodological advancements.
