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- W4211250080 abstract "Hydrogen-deuterium exchange mass spectrometry (HDX-MS) experiments provide unique insights into protein structural dynamics in solution, but this technique is practically restricted to peptide-level resolution. In contrast, molecular dynamics (MD) simulations allow the exploration of a protein’s conformational landscape with atomistic resolution. However, sampling and timescale limitations may mean that the resulting conformations inaccurately reflect the protein’s behavior in solution. A novel maximum entropy reweighing approach, HDXer, was recently developed to (1) predict H/D exchange from an ensemble of generated conformations and (2) reweight individual structures of the modeled ensemble such that the ensemble better conforms with HDX-MS data using a maximum entropy approach." @default.
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- W4211250080 date "2022-02-01" @default.
- W4211250080 modified "2023-09-30" @default.
- W4211250080 title "Optimizing hydrogen-deuterium exchange ensemble reweighting using candidate ensembles of calmodulin" @default.
- W4211250080 doi "https://doi.org/10.1016/j.bpj.2021.11.2797" @default.
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