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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

Folding Dynamics of b-Hairpins: Molecular Dynamics Simulations
Jinhyuk Lee, Soonmin Jang, Youngshang Pak, Seokmin Shin
Protein folding, Molecular dynamics, b-Hairpin, Unfolding mechanism, Hydrophobic cluster
We have studied the folding mechanism of b-hairpins from proteins of 1GB1, 3AIT and 1A2P by unfolding simulations at high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the three b-hairpin structures follow different mechanism of folding. The results of unfolding simulations showed that the positions of the hydrophobic core residues influence the folding dynamics. We discussed the characteristics of different mechanisms of b-hairpin folding based on the hydrogen-bond-centric and the hydrophobic-centric models.
785 - 791
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