European Biophysics Journal

, Volume 36, Issue 8, pp 919–931 | Cite as

Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments

  • Louic S. Vermeer
  • Bert L. de Groot
  • Valérie Réat
  • Alain Milon
  • Jerzy Czaplicki
Review

Abstract

Order parameters from deuterium NMR are often used to validate or calibrate molecular dynamics simulations. This paper gives a short overview of the literature in which experimental order parameters from 2H NMR are compared to those calculated from MD simulations. The different ways in which order parameters from experiment are used to calibrate and validate simulations are reviewed. In the second part of this review, a case study of cholesterol in a DMPC bilayer is presented. It is concluded that the agreement between experimental data and simulation is favorable in the hydrophobic region of the membrane, for both the phospholipids and cholesterol. In the interfacial region the agreement is less satisfactory, probably because of the high polarity of this region which makes the correct computation of the electrostatics more complex.

Keywords

Deuterium Molecular dynamics simulation MD Solid state NMR Cholesterol DMPC 

Notes

Acknowledgments

L.S. Vermeer wishes to acknowledge financial support from the European Marie Curie program (BIOMEM). The 2H NMR spectra presented in the case study were recorded on spectrometers financed with the help of European Structural funds, Région Midi-Pyrenées and CNRS. The authors would like to thank Ira Tremmel for critically reading the manuscript.

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Copyright information

© EBSA 2007

Authors and Affiliations

  • Louic S. Vermeer
    • 1
  • Bert L. de Groot
    • 2
  • Valérie Réat
    • 1
  • Alain Milon
    • 1
  • Jerzy Czaplicki
    • 1
  1. 1.IPBS (Institute of Pharmacology and Structural Biology), CNRS, UPSUniversité de ToulouseToulouseFrance
  2. 2.Computational Biomolecular Dynamics GroupMax Planck Institute for Biophysical ChemistryGöttingenGermany

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