Dynamical search for bis-penicillamine enkephalin conformations

B. M. Pettitt, Terry O Matsunaga, F. Al-Obeidi, C. Gehrig, Victor J Hruby, M. Karplus

Research output: Contribution to journalArticle

66 Citations (Scopus)

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
StatePublished - 1991
Externally publishedYes

Fingerprint

D-Penicillamine (2,5)-Enkephalin
Molecular Dynamics Simulation

ASJC Scopus subject areas

  • Biophysics

Cite this

Pettitt, B. M., Matsunaga, T. O., Al-Obeidi, F., Gehrig, C., Hruby, V. J., & Karplus, M. (1991). Dynamical search for bis-penicillamine enkephalin conformations. Biophysical Journal, 60(6), 1540-1544.

Dynamical search for bis-penicillamine enkephalin conformations. / Pettitt, B. M.; Matsunaga, Terry O; Al-Obeidi, F.; Gehrig, C.; Hruby, Victor J; Karplus, M.

In: Biophysical Journal, Vol. 60, No. 6, 1991, p. 1540-1544.

Research output: Contribution to journalArticle

Pettitt, BM, Matsunaga, TO, Al-Obeidi, F, Gehrig, C, Hruby, VJ & Karplus, M 1991, 'Dynamical search for bis-penicillamine enkephalin conformations', Biophysical Journal, vol. 60, no. 6, pp. 1540-1544.
Pettitt BM, Matsunaga TO, Al-Obeidi F, Gehrig C, Hruby VJ, Karplus M. Dynamical search for bis-penicillamine enkephalin conformations. Biophysical Journal. 1991;60(6):1540-1544.
Pettitt, B. M. ; Matsunaga, Terry O ; Al-Obeidi, F. ; Gehrig, C. ; Hruby, Victor J ; Karplus, M. / Dynamical search for bis-penicillamine enkephalin conformations. In: Biophysical Journal. 1991 ; Vol. 60, No. 6. pp. 1540-1544.
@article{b4df5bad3157410b8fd8df7500b44f0d,
title = "Dynamical search for bis-penicillamine enkephalin conformations",
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.",
author = "Pettitt, {B. M.} and Matsunaga, {Terry O} and F. Al-Obeidi and C. Gehrig and Hruby, {Victor J} and M. Karplus",
year = "1991",
language = "English (US)",
volume = "60",
pages = "1540--1544",
journal = "Biophysical Journal",
issn = "0006-3495",
publisher = "Biophysical Society",
number = "6",

}

TY - JOUR

T1 - Dynamical search for bis-penicillamine enkephalin conformations

AU - Pettitt, B. M.

AU - Matsunaga, Terry O

AU - Al-Obeidi, F.

AU - Gehrig, C.

AU - Hruby, Victor J

AU - Karplus, M.

PY - 1991

Y1 - 1991

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0026348048&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0026348048&partnerID=8YFLogxK

M3 - Article

VL - 60

SP - 1540

EP - 1544

JO - Biophysical Journal

JF - Biophysical Journal

SN - 0006-3495

IS - 6

ER -