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Abstract: We present a simple model of protein folding dynamics that captures keyqualitative elements recently seen in all-atom simulations. The goals of thistheory are to serve as a simple formalism for gaining deeper insight into thephysical properties seen in detailed simulations as well as to serve as a modelto easily compare why these simulations suggest a different kinetic mechanismthan previous simple models. Specifically, we find that non-native contactsplay a key role in determining the mechanism, which can shift dramatically asthe energetic strength of non-native interactions is changed. For protein-likenon-native interactions, our model finds that the native state is a kinetichub, connecting the strength of relevant interactions directly to the nature offolding kinetics.



Autor: Vijay S. Pande

Fuente: https://arxiv.org/







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