Abstract
Peptides in solution are in most cases random coils but under special solvent conditions can produce in NMR experiments medium- and long-range nuclear Overhauser effect intensities (NOEs). However sometimes the latter are only compatible with a molecule that populates several states in thermodynamic equilibrium. A new methodology for analysing such data is based on an extensive conformational search for the global energy minimum (GEM) as well as the other minima in a certain energy range above the GEM. A convenient and potentially efficient method for such a search is simulated annealing (SA) in which the energy of selected conformations is minimized during the simulation. We apply such SA procedure to ECEPP models of the pentapeptides Leu- and Met-enkephalin and find that it is significantly less efficient than the Monte Carlo minimization method of Li and Scheraga.
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