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Conformational Study of Met-Enkephalin Based on the ECEPP Force Fields

Department of Physics, University of Waterloo, Waterloo, Ontario, Canada

Correspondence: Address reprint requests to Dr. Lixin Zhan, E-mail: 1zhan{at}sciborg.uwaterloo.ca.

We report a computational study of the small peptide Met-enkephalin based on the ECEPP/2 and ECEPP/3 force fields using the basin paving method. We have located a new global minimum when using the ECEPP/3 force field with peptide angles fixed at 180°. With this new result, we can conclude that the lowest energy configurations of Met-enkephalin predicted based on all four versions of ECEPP have a classic -turn centered at residue Gly³ and a ß-turn at residues Gly³-Phe⁴. However, minor differences between the structures also exist.