MONTE CARLO SIMULATION ON CYCLO-(L-HIS-L-THR)-WATER SYSTEM
对环二肽cyclo—(L—His—L—Thr)与水亲合特性的Monte Carlo模拟

A Monte Carlo simulation is carried on to study hydration of different number of water molecules with cyclo-(L-His-L-Thr). The potentials we used are those developed by E. dementi, O.Matsuoka and their colleagues. The results about the role of the water molecules, which bridges two side chain of the cyclo-dipeptide are compared with experiment. The influences of water-water, water-peptide interaction upon equiliarium configuration of water-(cyclo-dipeptide) system are also discussed.