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. 2002 Jun 19;521(1-3):133-9.
doi: 10.1016/s0014-5793(02)02853-3.

Molecular dynamics simulations revealed Ca(2+)-dependent conformational change of Calmodulin

Yuto Komeiji  1 , Yutaka Ueno, Masami Uebayasi
Affiliations
Free article

Molecular dynamics simulations revealed Ca(2+)-dependent conformational change of Calmodulin

Yuto Komeiji et al. FEBS Lett. .
Free article

Erratum in

  • FEBS Lett 2002 Jul 17;523(1-3):256

Abstract

Molecular dynamics simulations were performed to simulate Ca(2+)-dependent conformational change of calmodulin (CaM). Simulations of the fully Ca(2+)-bound form of CaM (Holo-CaM) and the Ca(2+)-free form (Apo-CaM) were performed in solution for 4 ns starting from the X-ray crystal structure of Holo-CaM. A striking difference was observed between the trajectories of Holo-CaM and Apo-CaM: the central helix remained straight in the former but became largely bent in the latter. Also, the flexibility of Apo-CaM was higher than that of Holo-CaM. The results indicated that the bound Ca(2+) ions harden the structure of CaM.

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