Conformational study of Met-enkephalin based on the ECEPP force fields.
作者信息
Zhan Lixin, Chen Jeff Z Y, Liu Wing-Ki
机构信息
Department of Physics, University of Waterloo, Waterloo, Ontario, Canada.
出版信息
Biophys J. 2006 Oct 1;91(7):2399-404. doi: 10.1529/biophysj.106.083899. Epub 2006 Jul 7.
Abstract
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 omega fixed at 180 degrees. 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 gamma-turn centered at residue Gly3 and a beta-turn at residues Gly3-Phe4. However, minor differences between the structures also exist.
摘要
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