Energy landscape paving simulations of the trp-cage protein
We evaluate the efficiency of multiple variants of energy landscape paving in all-atom simulations of the trp-cage protein using a recently developed new force field. Especially, we introduce a temperature-free variant of the method and demonstrate that it allows a fast scanning of the energy landscape. Nativelike structures are found in less time than by other techniques. The sampled low-energy configurations indicate a funnel-like energy landscape. © 2005 American Institute of Physics.
Journal of Chemical Physics
Energy landscape paving simulations of the trp-cage protein.
Journal of Chemical Physics,
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