Ontology highlight
ABSTRACT:
SUBMITTER: Juraszek J
PROVIDER: S-EPMC2567936 | biostudies-literature | 2008 Nov
REPOSITORIES: biostudies-literature
Juraszek Jarek J Bolhuis Peter G PG
Biophysical journal 20080801 9
We report rate constant calculations and a reaction coordinate analysis of the rate-limiting folding and unfolding process of the Trp-cage mini-protein in explicit solvent using transition interface sampling. Previous transition path sampling simulations revealed that in this (un)folding process the protein maintains its compact configuration, while a (de)increase of secondary structure is observed. The calculated folding rate agrees reasonably with experiment, while the unfolding rate is 10 tim ...[more]