Phys Rev Lett. 2010 Nov 5;105(19):198101. doi: 10.1103/PhysRevLett.105.198101. Epub 2010 Nov 5.
ABSTRACT
We present a simple model of protein folding dynamics that captures key qualitative elements recently seen in all-atom simulations. The goals of this theory are to serve as a simple formalism for gaining deeper insight into the physical properties seen in detailed simulations as well as to serve as a model to easily compare why these simulations suggest a different kinetic mechanism than previous simple models. Specifically, we find that non-native contacts play a key role in determining the mechanism, which can shift dramatically as the energetic strength of non-native interactions is changed. For proteinlike non-native interactions, our model finds that the native state is a kinetic hub, connecting the strength of relevant interactions directly to the nature of folding kinetics.
PMID:21231198 | DOI:10.1103/PhysRevLett.105.198101