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Molecular dynamics simulations revealed Ca 2+ ‐dependent conformational change of Calmodulin
Author(s) -
Komeiji Yuto,
Ueno Yutaka,
Uebayasi Masami
Publication year - 2002
Publication title -
febs letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.593
H-Index - 257
eISSN - 1873-3468
pISSN - 0014-5793
DOI - 10.1016/s0014-5793(02)02853-3
Subject(s) - calmodulin , molecular dynamics , conformational change , chemistry , crystallography , dynamics (music) , helix (gastropod) , biophysics , bent molecular geometry , crystal structure , stereochemistry , calcium , physics , computational chemistry , biology , ecology , organic chemistry , snail , acoustics
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.