Dynamical search for bis-penicillamine enkephalin conformations

B. M. Pettitt, T. Matsunaga, F. al-Obeidi, C. Gehrig, V. J. Hruby, M. Karplus

Research output: Contribution to journalArticle

66 Scopus citations

Abstract

Quenched molecular dynamics is used as a conformational search technique for the constrained cyclic analog [D-Pen2,D-Pen5]enkephalin (DPDPE) in a continuum solvent. The results show a Gaussianlike distribution of conformations as a function of energy, unlike the distributions found for simple liquids which have sharp bands for different crystal forms and broad glasslike states are found. The lowest energy conformers have structural features in common with those obtained from constrained searches based on energy minimization. (Hruby, V. J., L-.F. Kao, B. M. Pettitt, and M. Karplus. 1988. J. Am. Chem. Soc. 110:3351–3359). Many of the low energy configurations are amphiphilic with the carbonyl groups on one surface and the hydrophobic groups on the other. This supports the conclusions from the previous modeling study, which yielded amphiphilic structures as the most probable conformations of DPDPE when NOE data were included.

Original languageEnglish (US)
Pages (from-to)1540-1544
Number of pages5
JournalBiophysical Journal
Volume60
Issue number6
DOIs
StatePublished - Jan 1 1991

ASJC Scopus subject areas

  • Biophysics

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