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Protein simulations combining an all-atom force field with a Go term

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Published 25 June 2007 IOP Publishing Ltd
, , Citation Jan H Meinke and Ulrich H E Hansmann 2007 J. Phys.: Condens. Matter 19 285215 DOI 10.1088/0953-8984/19/28/285215

0953-8984/19/28/285215

Abstract

Using a variant of parallel tempering, we study the changes in sampling within a simulation, when the all-atom model is coupled to a Go-like potential. We find that the native structure is not the lowest-energy configuration in the all-atom force field. Adding a Go term deforms the energy landscape in such a way that the native configuration becomes the global minimum but does not lead to faster thermalization.

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10.1088/0953-8984/19/28/285215