Molecular dynamics simulation of n-dodecyl phosphate aggregate structures

Aggregates of n-dodecyl phosphate present an attractive model system of simple phospholipid amphiphile supramolecular structures for study by molecular dynamics simulation, since these systems have previously been studied experimentally under various conditions. A detailed molecular dynamics descrip...

Full description

Saved in:
Bibliographic Details
Published in:European biophysics journal 2001-09, Vol.30 (5), p.330-343
Main Authors: Schuler, L D, Walde, P, Luisi, P L, van Gunsteren, W F
Format: Article
Language:English
Subjects:
Aggregates
Biophysics
Hydrogen Bonding
Hydrogen bonds
Hydrogen-Ion Concentration
Lipid Bilayers - chemistry
Lipids
Lipids - chemistry
Magnetic Resonance Spectroscopy
Micelles
Molecular biology
Organophosphates - chemistry
Protein Binding
Protein Conformation
Simulation
Time Factors
Water - chemistry
Citations: Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Aggregates of n-dodecyl phosphate present an attractive model system of simple phospholipid amphiphile supramolecular structures for study by molecular dynamics simulation, since these systems have previously been studied experimentally under various conditions. A detailed molecular dynamics description of the properties of planar bilayer membranes (as a model for unilamellar vesicular membranes) and spherical micelles under various simulated conditions is presented. It is shown that the united-atom model of GROMOS96 applying the force-field parameter set 43A2 for biomolecular systems yields properties in agreement with experimental ones in most cases. Hydrogen bonding plays a role in stabilizing the bilayer aggregates at low pH, but not for the micelles, which are energetically favoured at high pH. NMR -S(CD) order parameters for a lipid bilayer system, the diffusion of amphiphiles within aggregates and of counterions, and lifetimes of hydrogen bonds between amphiphiles and to water are estimated from the MD simulations.
ISSN:0175-7571
1432-1017
DOI:10.1007/s002490100155