Structural interpretation of hydrogen exchange protection factors in proteins: characterization of the native state fluctuations of CI2 |
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Authors: | Best Robert B Vendruscolo Michele |
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Institution: | Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK. |
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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. |
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