Conformations of the glycine dipeptide

Wan F. Lau, Bernard Pettitt

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

Integral equation theory is applied to the determination of the intramolecular potential of mean force for the glycine dipeptide, N‐acetyl glycyl‐N‐methylamide, in aqueous solution. The solvated free energy for the dipeptide as a function of the dihedral angles ϕ and ψ (Ramachandran plot) is determined and compared with the vacuum surface. Conformations forbidden in vacuum are found to be populated in aqueous solution. The results of the glycine dipeptide are compared to a parallel study on the alanine dipeptide. Solvent effects are found to be responsible for the extent of many of glycines properties related to flexibility.

Original languageEnglish (US)
Pages (from-to)1817-1831
Number of pages15
JournalBiopolymers
Volume26
Issue number11
DOIs
StatePublished - 1987
Externally publishedYes

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ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Biomaterials
  • Organic Chemistry

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