For the small peptide met-enkephalin in implicit aqueous solvent a connected database of potential energy minima and transition states is constructed and refined based on kinetic criteria, using the discrete path sampling method. A comparison of this technique with parallel tempering Monte Carlo simulations shows that it produces a satisfactory sampling of the configuration space occupied at 298 K. The peptide is predicted to show a folding transition, and time scales for this folding are obtained, along with a description of significant folding intermediates.
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Evans et al. (2003) studied this question.
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