GM1 ganglioside embedded in a hydrated DOPC membrane: A molecular dynamics simulation study

P. Jedlovszky, Marcello Sega, Renzo Vallauri

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

A long molecular dynamic simulation of a fully hydrated DOPC bilayer, containing one GM1 ganglioside molecule embedded in each of the two leaflets, has been performed. The location and conformation of the GM1 molecules as well as their effect on the properties of the membrane are investigated in detail. The simulation results reveal that the GM1 molecules are present in two equilibrium arrangements, differing in the orientation of one of their two headgroup branches. The existence of these two equilibrium arrangements of GM1 in the membrane is clearly demonstrated, although their relative population, and hence their free energy difference, cannot be inferred from the present results. A condensing effect on the membrane due to the presence of the GM1 molecules is observed, and the local changes in surface density are analyzed using Voronoi polygons. Although the DOPC molecules are packed more closely in proximity of the gangliosides, the analysis of the deuterium order parameter shows that the DOPC tails are less ordered when close to a GM1.

Original languageEnglish
Pages (from-to)4876-4886
Number of pages11
JournalJournal of Physical Chemistry B
Volume113
Issue number14
DOIs
Publication statusPublished - Apr 9 2009

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G(M1) Ganglioside
Molecular dynamics
molecular dynamics
membranes
Membranes
Molecules
Computer simulation
molecules
simulation
condensing
Gangliosides
Deuterium
polygons
Free energy
Conformations
proximity
deuterium
free energy
1,2-oleoylphosphatidylcholine

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

GM1 ganglioside embedded in a hydrated DOPC membrane : A molecular dynamics simulation study. / Jedlovszky, P.; Sega, Marcello; Vallauri, Renzo.

In: Journal of Physical Chemistry B, Vol. 113, No. 14, 09.04.2009, p. 4876-4886.

Research output: Contribution to journalArticle

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