POPPeT: a New Method to Predict the Protection Factor of Backbone Amide Hydrogens

Jürgen Claesen, Argyris Politis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

Hydrogen exchange (HX) has become an important tool to monitor protein structure and dynamics. The interpretation of HX data with respect to protein structure requires understanding of the factors that influence exchange. Simulated protein structures can be validated by comparing experimental deuteration profiles with the profiles derived from the modeled protein structure. To do this, we propose here a new method, POPPeT, for protection factor prediction based on protein motions that enable HX. By comparing POPPeT with two existing methods, the phenomenological approximation and COREX, we show enhanced predictability measured at both protection factor and deuteration level. This method can be subsequently used by modeling strategies for protein structure prediction.

Original languageEnglish
Pages (from-to)67-76
Number of pages10
JournalJournal of the American Society for Mass Spectrometry
Volume30
Issue number1
Early online date18 Oct 2018
DOIs
Publication statusPublished - 1 Jan 2019

Keywords

  • HDX-MS
  • Protection factor
  • Protein structure

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