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Molecular dynamics simulation of n-dodecyl phosphate aggregate structures.
Journal article

Molecular dynamics simulation of n-dodecyl phosphate aggregate structures.

  • 2001-10-11
Published in:
  • European biophysics journal : EBJ. - 2001
Hydrogen Bonding
Hydrogen-Ion Concentration
Lipid Bilayers
Lipids
Magnetic Resonance Spectroscopy
Micelles
Organophosphates
Protein Binding
Protein Conformation
Time Factors
Water
English 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.
Language
  • English
Open access status
closed
Identifiers
Persistent URL
https://sonar.ch/global/documents/207750
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