Zusammenfassung
We study the dependence of folding time, nucleation site, and stability
of a model beta-hairpin on the location of a cross-strand hydrophobic
pair, using a coarse-grained off-lattice model with the aid of Monte
Carlo simulations. Our simulations have produced 6500 independent
folding trajectories dynamically, forming the basis for extensive
statistical analysis. Four folding pathways, zipping-out, middle-out,
zipping-in, and reptation, have been closely monitored and discussed in
all seven sequences studied. A hydrophobic pair placed near the
beta-turn or in the middle section effectively speed up folding; a
hydrophobic pair placed close to the terminal ends or next to the
beta-turn encourages stability of the entire chain.
Nutzer