Folding Dynamics of b-Hairpins: Molecular Dynamics Simulations

Bulletin of the Korean chemical society

Soonmin Jang¹  Seokmin Shin¹  Youngshang Pak¹  Jinhyuk Lee¹ 

关键词: Protein folding;    Molecular dynamics;    b-Hairpin;    Unfolding mechanism;    Hydrophobic cluster;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown