HDX-MS guided ensemble reweighting approach to characterize the native state ensemble of the cytoplasmic heme binding protein, phus

Abstract

Hydrogen-deuterium exchange mass spectrometry (HDX-MS) is a valuable approach to probe protein structure and dynamics. However, interpretation of HDX-MS data is typically limited to peptide-level resolution. Ongoing efforts aim to integrate experimental HDX-MS data with molecular dynamics (MD) approaches, providing a high resolution interpretation of the HDX-MS data. Thus, an HDX-MS based maximum-entropy reweighting approach (HDXer) was developed to reweight computationally generated ensembles to HDX-MS data.