Protein Dynamics Revealed by Hydrogen Deuterium Exchange Mass Spectrometry: Correlation between Experiments and Simulation.

Hydrogen deuterium exchange mass spectrometry (HDX-MS) is a powerful technique for studying protein dynamics, which is an important factor governing protein functions. However, the process of hydrogen deuterium exchange (HDX) of proteins is highly complex and the underlying mechanism has not yet been fully understood. Meanwhile, molecular dynamics (MD) simulation is a computational technique that can be used to elucidate HDX behaviour on proteins and facilitate interpretation of HDX-MS data. This article aims to summarize the current understandings on the mechanism of HDX and its correlation with MD simulation, and to discuss the recent development in the techniques of HDX-MS and MD simulation and the perspectives of these two techniques in protein dynamics study.