Temperature dependence of distributions of conformations of a small peptide

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

研究成果: Article査読

21 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)226-238
ページ数13
ジャーナルJournal of Molecular Graphics and Modelling
16
4-6
DOI
出版ステータスPublished - 1998

ASJC Scopus subject areas

  • 分光学
  • 物理化学および理論化学
  • コンピュータ グラフィックスおよびコンピュータ支援設計
  • 材料化学

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