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Journal of Chemical Physics, Vol.119, No.13, 6403-6406, 2003
Sampling the complex energy landscape of a simple beta-hairpin
The folding trajectories of a 16-residue beta-hairpin are studied using the activation-relaxation technique with a generic energy model. From more than 70 trajectories, three folding pathways emerge. All involve a simultaneous optimization of the complete hydrophobic and hydrogen bonding interactions. The first two follow closely those observed by previous theoretical studies, while the third can be described as a reptation move of one strand of the beta-sheet with respect to the other. This reptation move indicates that non-native interactions can play a dominant role in the folding of secondary structures. (C) 2003 American Institute of Physics.