Thermal molecular dynamics simulation of cardiotoxin III from Taiwan cobra venom in solution

Yian, Jeng-Chiy; Lee, Yu-Ming; Wu, Tzu-Hsien; Sun, Ying-Chieh
June 2000
AIP Conference Proceedings;2000, Vol. 519 Issue 1, p405
Academic Journal
Cardiotoxins are small all-β sheet proteins of 60-62 residues. We carried out molecular dynamics simulation of the cardiotoxin III from Taiwan cobra venom in solution at high temperatures to examine the unfolding pathway(s) of this protein. The hydrogen bonds in the double β sheet of β1-2 strands broken earlier than those in the larger triple β sheet of β3-5 strands. This is consistent with the experimental result of folding/unfolding for cardiotoxin III. A transition state was identified using a conformation cluster analysis. In the latter part of the unfolding trajectory, α-helix segments were observed. Finally, an effect of pH dependence in the unfolding of CTX III is discussed.


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