title: Structural interpretation of hydrogen exchange protection factors in proteins: characterization of the native state fluctuations of CI2.
abstract: Protection factors obtained from equilibrium hydrogen exchange experiments are an important source of structural information on both native and nonnative states of proteins. We present a method for determining ensembles of protein structures by using hydrogen exchange data as restraints in molecular dynamics simulations in conjunction with an empirical force-field. The method is applied to determine the ensemble of structures representing the native state of chymotrypsin inhibitor 2 (CI2), including the rare, large fluctuations responsible for hydrogen exchange.
authors.affiliation: Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK.
authors.forename: Robert B
authors.initials: RB
authors.lastname: Best
authors.forename: Michele
authors.initials: M
authors.lastname: Vendruscolo
mesh_terms: D002918:Chymotrypsin / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism; D003198:Computer Simulation; D041961:Deuterium Exchange Measurement / Q000379:methods*; D006801:Humans; D006859:Hydrogen / Q000737:chemistry* / Q000378:metabolism*; D007700:Kinetics; D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry* / Q000378:metabolism*; D010940:Plant Proteins; D017434:Protein Structure, Tertiary; D013816:Thermodynamics
chemical_list: D010455:Peptides; D010940:Plant Proteins; C093336:chymotrypsin inhibitor 2; D006859:Hydrogen; D002918:Chymotrypsin