Comparison of the ELP and multicanonical methods in simulation of the heptapeptide deltorphin

摘要

To investigate the performance of the energy landscape paving (ELP) procedure for peptides, we apply it here to deltorphin, a linear heptapeptide with bulky side chains (H-Tyr~1-D-Met~2-Phe~3-His~4-Leu~5-Met~6-Asp~7-NH_2) and compare the results with the Multicanonical method (MUCA) in regard of finding the low-energy structures. Deltorphin is modeled in vacuum by the potential energy function ECEPP.