Temperature dependence of distributions of conformations of a small peptide

Ayori Mitsutake, Ulrich H.E. Hansmann, Yuko Okamoto

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Multicanonical Monte Carlo simulations of the pentapeptide Met- enkephalin were used to study its low-energy conformations in detail. The resulting conformations are classified into six categories of similar structures based on the pattern of intrachain hydrogen bonds. Several thermodynamic quantities such as the distributions of hydrogen bonds and those of backbone dihedral angles were obtained as a function of temperature. From these results, it was concluded that at least four of the six categories are well-defined local minimum energy states. These four categories are in agreement with our prior results based on root-mean-square interatomic distances. (C) 1999 by Elsevier Science Inc.

Original languageEnglish
Pages (from-to)226-238
Number of pages13
JournalJournal of Molecular Graphics and Modelling
Volume16
Issue number4-6
DOIs
Publication statusPublished - 1998 Dec 1

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

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