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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Published on: August 2, 2012

Molecular dynamics simulation of n-dodecyl phosphate aggregate structures.

L D Schuler¹, P Walde, P L Luisi

¹Department of Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Zentrum, Switzerland.

European Biophysics Journal : EBJ

|October 11, 2001

Summary

Molecular dynamics simulations of n-dodecyl phosphate aggregates reveal key properties of phospholipid amphiphiles. The study validates a united-atom model, showing hydrogen bonding stabilizes bilayers at low pH and favors micelles at high pH.

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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Area of Science:

Supramolecular Chemistry
Computational Biophysics
Materials Science

Background:

N-dodecyl phosphate aggregates serve as model systems for phospholipid amphiphiles.
Previous experimental studies provide a basis for computational validation.

Purpose of the Study:

To provide a detailed molecular dynamics description of planar bilayer membranes and spherical micelles.
To validate the GROMOS96 united-atom model (force-field 43A2) against experimental data.
To investigate the role of pH and hydrogen bonding on aggregate stability and properties.

Main Methods:

Molecular dynamics (MD) simulations using the GROMOS96 united-atom model (force-field 43A2).
Simulation of planar bilayer membranes and spherical micelles under various conditions.
Analysis of structural properties, hydrogen bonding, diffusion, and NMR order parameters.

Main Results:

The GROMOS96 united-atom model (43A2) accurately reproduces experimental properties for n-dodecyl phosphate aggregates.
Hydrogen bonding is crucial for stabilizing bilayer aggregates at low pH.
Micelles are energetically favored at high pH, independent of hydrogen bonding.

Conclusions:

Molecular dynamics simulations are a reliable tool for studying amphiphile supramolecular structures.
The findings provide insights into the pH-dependent behavior and stability of phospholipid aggregates.
The study estimates important parameters like diffusion and hydrogen bond lifetimes.