Correlation between knowledge-based and detailed atomic potentials: application to the unfolding of the GCN4 leucine zipper.

Abstract

The relationship between the unfolding pseudo free energies of reduced and detailed atomic models of the GCN4 leucine zipper is examined. Starting from the native crystal structure, a large number of conformations ranging from folded to unfolded were generated by all-atom molecular dynamics unfolding simulations in an aqueous environment at elevated… (More)

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