Issue 43, 2022

Thirty years of molecular dynamics simulations on posttranslational modifications of proteins

Abstract

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.

Graphical abstract: Thirty years of molecular dynamics simulations on posttranslational modifications of proteins

  • This article is part of the themed collection: PCCP Reviews

Article information

Article type
Perspective
Submitted
24 ⵢⵓⵏ 2022
Accepted
13 ⴽⵜⵓ 2022
First published
21 ⴽⵜⵓ 2022

Phys. Chem. Chem. Phys., 2022,24, 26371-26397

Author version available

Thirty years of molecular dynamics simulations on posttranslational modifications of proteins

A. T. Weigle, J. Feng and D. Shukla, Phys. Chem. Chem. Phys., 2022, 24, 26371 DOI: 10.1039/D2CP02883B

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