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

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

Publishing date

Jun 2000

URL

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2000aipc..519..405y&link_type=abstract

Journals

STATISTICAL PHYSICS: Third Tohwa University International Conference. AIP Conference Proceedings, Volume 519, pp. 405-411 (2000

Science

Physics

Additional info 3

Proteins, Folding And Sequence Analysis, Theory And Modeling, Computer Simulation, Molecular Dynamics And Particle Methods

Type

Scientific paper

Abstract

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 large 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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