Observation of Multiple folding Pathways of beta-hairpin Trpzip2 from Independent Continuous Folding Trajectories

Abstract

We report 10 successfully folding events of trpzip2 by molecular dynamics simulation. It is found that the trizip2 can fold into its native state through different zipper pathways, depending on the ways of forming hydrophobic core. We also find a very fast non-zipper pathway. This indicates that there may be no inconsistencies in the current pictures of beta-hairpin folding mechanisms. These pathways occur with different probabilities. zip-out is the most probable one. This may explain the recent experiment that the turn formation is the rate-limiting step for beta-hairpin folding.