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Exploring the natural conformational changes of the C-terminal domain of calmodulin

J. Elezgaray*, G. Marcou, and Y. H. Sanejouand

  • Centre de Recherche Paul Pascal, Avenue Schweitzer, 33600 Pessac, France

  • *Electronic address: elez@crpp.u-bordeaux.fr
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Phys. Rev. E 66, 031908 – Published 23 September, 2002

DOI: https://doi.org/10.1103/PhysRevE.66.031908

Abstract

Several experimental results suggest that the Ca2+-loaded C-terminal domain of calmodulin (or some of its mutants) exhibits conformational changes triggered solely by thermal fluctuations. The time scales involved are in the 10−6–10−3s range. Here we develop a theoretical method to explore this type of motions based on a modified version of molecular dynamics algorithm where the secondary structure motifs are held fixed. In this version, increasing the temperature enhances the sampling of conformations with locally fixed secondary structures. From the temperature dependence of the transition rate between various conformational states, we obtain characteristic times that are consistent with those observed experimentally.

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Phys. Rev. E 66, 031908– Published 23 September, 2002
  • Received 8 April 2002

© 2002 American Physical Society

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