Dynamic properties of salmon calcitonin bound to sodium dodecyl sulfate micelles: A restrained molecular dynamics study from NMR data |
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| Authors: | Maria A. Castiglione Morelli Annalisa Pastore Andrea Motta |
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| Affiliation: | (1) European Molecular Biology Laboratory, 6900 Heidelberg, Germany;(2) Istituto per la Chimical di Molecole di Interesse Biologico del CNR, 80072 Arco Felice (Napoli), Italy;(3) Present address: Dipartimento di Chimica, Univerisitá della Basilicata, 85100 Potenza, Italy |
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| Abstract: | Summary 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. |
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| Keywords: | Molecular dynamics Time-averaged distance NMR restraints Calcitonin Conformational flexibility SDS |
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