Modified Valley Restrained Monte Carlo method to efficiently search the low energy structures of peptides

A new Monte Carlo sampling scheme, namely the Modified Valley Restrained Mo nte Carlo procedure, is used to obtain the global energy minimum conformati ons for polypeptides, such as Met-enkephalin and Melittin. For each peptide , we found close agreement with previous results from both theoretical and experimental studies. The simple idea for controlling the step size accordi ng to the Valley Function, provides useful suggestions in searching the glo bal energy minimum structures, and furthermore helps solve the multiple min ima problem.