Protein dynamics revealed by hydrogen/deuterium exchange mass spectrometry: Correlation between experiments and simulation

Liwen Huang, Pui Kin So, Zhong Ping Yao (Corresponding Author)

Research output: Journal article publicationJournal articleAcademic researchpeer-review

14 Citations (Scopus)


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 elucidated. 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, to discuss the recent developments in the techniques of HDX-MS and MD simulation and to extend the perspectives of these two techniques in protein dynamics study.

Original languageEnglish
Pages (from-to)83-89
Number of pages7
JournalRapid Communications in Mass Spectrometry
Issue numberS3
Publication statusPublished - 1 Jan 2019

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry

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