Related Experiment Video
Updated: Jul 14, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and
Louic S Vermeer1, Bert L de Groot, Valérie Réat
1IPBS (Institute of Pharmacology and Structural Biology), CNRS, UPS, Université de Toulouse, 118 route de Narbonne, 31077, Toulouse, France.
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 (2)H 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.
Related Concept Videos
Asymmetric Lipid Bilayer
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

