Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer
- 15 August 1998
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 109 (7) , 2826-2832
- https://doi.org/10.1063/1.476835
Abstract
Diphytanolphosphatidylcholine (DPhPC) is a lipid widely used in the study of membrane channel activity. Herein we report the results of a constant temperature (T=25 °C) and constant pressure (p=1 atm) molecular-dynamics (MD) simulation of a hydrated liquid crystal phase DPhPC bilayer. The simulated system consisted of a periodically replicated cell containing 64 lipid and 1792 water molecules. The system was monitored during a trajectory spanning more than one nanosecond. The resulting unconstrained area density per lipid agreed quantitatively with experimental data. The calculated bilayer profile and acyl chain order parameters also compared favorably with x-ray scattering and nuclear magnetic resonance (NMR) data.Keywords
This publication has 19 references indexed in Scilit:
- Structure and dynamic properties of diunsaturated 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine lipid bilayer from molecular dynamics simulationBiophysical Journal, 1997
- Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studiesBiophysical Journal, 1997
- Membrane packing geometry of diphytanoylphosphatidylcholine is highly sensitive to hydration: phospholipid polymorphism induced by molecular rearrangement in the headgroup regionBiophysical Journal, 1997
- Atomic-scale molecular dynamics simulations of lipid membranesCurrent Opinion in Colloid & Interface Science, 1997
- Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayerBiophysical Journal, 1996
- Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayerBiophysical Journal, 1995
- Molecular dynamics simulation of the gramicidin channel in a phospholipid bilayer.Proceedings of the National Academy of Sciences, 1994
- Molecular dynamics and Monte Carlo simulations of lipid bilayersCurrent Opinion in Structural Biology, 1994
- Convenient highly stereoselective syntheses of (3R,7R,11R)- and (3S,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid (phytanic acid) and the corresponding 3,7,11,15-tetramethylhexadecan-1-olsThe Journal of Organic Chemistry, 1993
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983