Dynamic properties of salmon calcitonin bound to sodium dodecyl sulfate micelles: A restrained molecular dynamics study from NMR data
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- Castiglione Morelli, M.A., Pastore, A. & Motta, A. J Biomol NMR (1992) 2: 335. doi:10.1007/BF01874812
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We have investigated the conformational behaviour of salmon calcitonin bound to sodium dodecyl sulfate micelles by means of restrained molecular dynamics simulations with both ‘static’ and time-averagen NMR distance restraints. A more realistic picture of the inherent flexibility of the hormone is obtained when using time averaging. With this apprach. long-range NOEs are interpreted better considering a dynamical exchange among different conformations.
KeywordsMolecular dynamics Time-averaged distance NMR restraints Calcitonin Conformational flexibility SDS
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