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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 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.

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Revised version: 19 March 2001

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Schuler, L.D., Walde, P., Luisi, L.P. et al. Molecular dynamics simulation of n-dodecyl phosphate aggregate structures. Eur Biophys J 30, 330–343 (2001).

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  • Dodecyl phosphate aggregates Unilamellar bilayer membrane Spherical micelle GROMOS96 Molecular dynamics simulation