New JCTC paper on inferring conformational ensembles from MD and HDX

Congrats to Hongbin, Yunhui and Asghar on the publication our new paper on inferring conformational ensembles from MD and HDX, now out in the Journal of Chemical Theory and Computation! In this work, we used biased molecular dynamics (MD) simulations to construct a series of Markov Models which are then refined against hydrogen deuterium exchange (HDX) protection factor data using our Bayesian Inference of Conformational Populations (BICePs) algorithm. As part of this work, we also had to develop a new model to predict HDX protection factors from molecular simulation data. As an example, we apply this approach to modeling the partially disordered regions of apomyoglobin.

You can read the full paper here: https://pubs.acs.org/doi/10.1021/acs.jctc.9b01240

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