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

OLĞAR H., Celik T.

EUROPEAN PHYSICAL JOURNAL B, vol.30, no.4, pp.577-580, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 30 Issue: 4
  • Publication Date: 2002
  • Doi Number: 10.1140/epjb/e2002-00416-2
  • Journal Name: EUROPEAN PHYSICAL JOURNAL B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.577-580
  • Ankara University Affiliated: No

Abstract

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)-NH2) 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.