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Microtensiometer for Confocal Microscopy Visualization of Dynamic Interfaces

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Structural properties of POPC monolayers under lateral compression: computer simulations analysis.

Lucie Huynh¹, Nahuel Perrot, Veronica Beswick

¹INSERM, U829, Laboratoire Structure - Activité des Biomolécules Normales et Pathologiques, Université d'Evry-Val-d'Essonne , F-91025 Evry, France.

Langmuir : the ACS Journal of Surfaces and Colloids

|January 9, 2014

Summary

Molecular dynamics simulations reveal how 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) head groups orient and acyl chains behave under compression in membrane models. Findings suggest independent saturated and unsaturated chain dynamics, potentially forming clusters.

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Investigating Single Molecule Adhesion by Atomic Force Spectroscopy

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Investigating Single Molecule Adhesion by Atomic Force Spectroscopy

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Published on: February 27, 2015

Area of Science:

Biophysics
Computational Chemistry
Materials Science

Background:

1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) is a key lipid in eukaryotic cell membranes.
Lipid monolayers serve as valuable models for studying membrane structure and behavior.

Purpose of the Study:

To investigate the structural properties of POPC lipid monolayers under compression.
To understand the molecular behavior of POPC at the air/water interface using simulations.

Main Methods:

All-atom molecular dynamics (MD) simulations were performed on POPC monolayers.
Simulations were conducted at 300 K and varying surface pressures using the GAFF force field.
Results were compared with experimental isotherms.

Main Results:

Simulated data showed good agreement with experimental isotherms.
At surface pressures >15 mN/m, POPC head groups adopted two distinct orientations: parallel to the interface and pointing towards water.
Conformational variations in headgroup dihedral angles influence these orientations.
Glycerol group orientation showed a distribution centered around 50° relative to the monolayer normal.
Acyl chains were primarily in a trans configuration across a range of surface pressures (7.5 to 43 mN/m).
Order parameter profiles indicated independent behavior of saturated and unsaturated acyl chains, correlating with observed chain-type clusters.

Conclusions:

Molecular dynamics simulations accurately model POPC monolayer behavior.
Headgroup conformation and glycerol orientation are critical for POPC monolayer structure.
Differential behavior of saturated and unsaturated chains suggests mechanisms for membrane organization and potential cluster formation.