Energy levels and quantum states of [Leu]enkephalin conformations based on theoretical and experimental investigations

Salim Abdali, Morten Østergaard Jensen, Henrik Bohr

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

This paper describes a theoretical and experimental study of [Leu]enkephalin conformations with respect to the quantum estates of the atomic structure of the peptide. Results from vibrational absorption measurements and quantum calculations are used to outline a quantum picture and to assign vibrational modes to the different conformations. The energy landscape of the conformations is reported as a function of a Hamming distance in Ramachandran space. Molecular dynamics simulations reveal a pronounced stability of the so-called single-bend low-energy conformation, which supports the derived quantum picture of this peptide.
Original languageEnglish
JournalJOURNAL OF PHYSICS-CONDENSED MATTER
Volume15
Issue number18
Pages (from-to)S1853-S1860
ISSN0953-8984
Publication statusPublished - 2003

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