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We present a new method, the analytical rebridging scheme, for Monte Carlosimulation of proline-containing, cyclic peptides. The cis/trans isomerizationis accommodated by allowing for two states of the amide bond. We apply ourmethod to five peptides that have been previously characterized by NMR methods.Our simulations achieve effective equilibration and agree well withexperimental data in all cases. We discuss the importance of effectiveequilibration and the role of bond flexibility and solvent effects on thepredicted equilibrium properties.Comment: 29 pages, 8 PostScript figures, LaTeX source. to appear in J. Chem.  Phys., 199

Analytical rebridging Monte Carlo: Application to cis/trans isomerization in proline-containing, cyclic peptides