Modeling the native ensemble of PhuS using enhanced sampling MD and HDX-ensemble reweighting
Kyle C. Kihn, Tyree Wilson, Ally K. Smith, Richard T. Bradshaw, Patrick L. Wintrode, Lucy R. Forrest, Angela Wilks, Daniel Deredge
Topics & Concepts
ChemistryHemeHydrogen–deuterium exchangeMolecular dynamicsBiophysicsBiochemistryCrystallographyMass spectrometryComputational chemistryEnzymeBiologyChromatographyHeme Oxygenase-1 and Carbon MonoxidePorphyrin Metabolism and DisordersHemoglobin structure and function