Folding of the GB1 hairpin peptide from discrete path sampling
- 24 June 2004
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 121 (2) , 1080-1090
- https://doi.org/10.1063/1.1759317
Abstract
The discrete path sampling technique is used to calculate folding pathways of the 16-amino acid β hairpin-forming sequence from residues 41–56 of the B1 domain of protein G. The folding time is obtained using master equation dynamics and kinetic Monte Carlo simulations, and the time evolution of different order parameters and occupation probabilities of groups of minima are calculated and used to characterize intermediates on the folding pathway.Keywords
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