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Article: Understanding (beta)-hairpin formation by molecular dynamics simulations of unfolding
- Article from:
- Biophysical Journal
- Article date:
- November 1, 2001
- Author:
CopyrightCopyright Biophysical Society Nov 2001. Provided by ProQuest LLC. (Hide copyright information)
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ABSTRACT We have studied the mechanism of formation of a 16-residue beta-hairpin from the protein GB1 using molecular dynamics simulations in an aqueous environment. The analysis of unfolding trajectories at high temperatures suggests a refolding pathway consisting of several transient intermediates. The changes in the interaction energies of residues are related with the structural changes during the unfolding of the hairpin. The electrostatic energies of the residues in the turn region are found to be responsible for the transition between the folded state and the hydrophobic core state. The van der Waals interaction energies of the residues in the hydrophobic core reflect the behavior of ...
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