title: Rare fluctuations of native proteins sampled by equilibrium hydrogen exchange.
abstract: We present a method for determining the ensembles of native protein structures that result from the large fluctuations of low probability revealed by hydrogen-exchange experiments. The measured protection factors are used to bias Monte Carlo simulations to sample the structures of the exchange competent species. The approach is illustrated by its application to the case of alpha-lactalbumin.
authors.affiliation: Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
authors.forename: Michele
authors.initials: M
authors.lastname: Vendruscolo
authors.forename: Emanuele
authors.initials: E
authors.lastname: Paci
authors.forename: Christopher M
authors.initials: CM
authors.lastname: Dobson
authors.forename: Martin
authors.initials: M
authors.lastname: Karplus
mesh_terms: D006801:Humans; D006859:Hydrogen / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D007700:Kinetics; D007768:Lactalbumin / Q000737:chemistry / Q000378:metabolism; D008956:Models, Chemical; D009010:Monte Carlo Method; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
chemical_list: D011506:Proteins; D006859:Hydrogen; D007768:Lactalbumin