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

We present a new method, the analytical rebridging scheme, for Monte Carlo simulation of proline-containing, cyclic peptides. The cis/trans isomerizat ion is accommodated by allowing for two states of the amide bond. We apply our method to five peptides that have previously been characterized by nucl ear magnetic resonance methods. Our simulations achieve effective equilibra tion and agree well with experimental data in all cases. We discuss the imp ortance of effective equilibration as well as the role of bond flexibility and solvent effects in the prediction of equilibrium properties. (C) 1999 A merican Institute of Physics. [S0021-9606(99)52037-0].