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Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer.
We report a constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal (L alpha) phase bilayer of dipalmitoylphosphatidylcholine at 50 degrees C and 28 water… Expand
Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer.
We report the results of a constant pressure and temperature molecular dynamics simulation of a gel-phase dipalmitoylphosphatidylcholine bilayer with nw = 11.8 water molecules/lipid at 19 degrees C.… Expand
Constant-pressure molecular dynamics investigation of cholesterol effects in a dipalmitoylphosphatidylcholine bilayer.
We report a 1.4-ns constant-pressure molecular dynamics simulation of cholesterol at 12.5 mol% in a dipalmitoylphosphatidylcholine (DPPC) bilayer at 50 degrees C and compare the results to our… Expand
Atomic-scale molecular dynamics simulations of lipid membranes
In the past few years there have been dozens of reports of atomic-scale molecular dynamics simulations of lipid membranes. Regarding recent methodological developments, it is now generally accepted… Expand
Effects of anesthetics on the structure of a phospholipid bilayer: molecular dynamics investigation of halothane in the hydrated liquid crystal phase of dipalmitoylphosphatidylcholine.
We report the results of constant temperature and pressure molecular dynamics calculations carried out on the liquid crystal (Lalpha) phase of dipalmitoylphosphatidylcholine with a mole fraction of… Expand
Analysis of simulated NMR order parameters for lipid bilayer structure determination.
The conventional formula for relating CD2 average order parameters to average methylenic travel is flawed when compared to molecular dynamics simulations of dipalmitoylphosphatidylcholine. Inspired… Expand
Acyl chain conformation and packing in dipalmitoylphosphatidylcholine bilayers from MD simulation and IR spectroscopy
The lipid chain conformation predicted by a recent molecular dynamics simulation (MD) of the fluid and gel phases of a dipalmitoylphosphatidylcholine (DPPC) phospholipid bilayer is described in… Expand
Constant Pressure and Temperature Molecular Dynamics Simulations of Crystals of the Lecithin Fragments: Glycerylphosphorylcholine and Dilauroylglycerol
Structure determination by restrained molecular dynamics using NMR pseudocontact shifts as experimentally determined constraints.
The structure of a DNA octamer d(TTGGCCAA)(2) complexed to chromomycin-A(3) and a single divalent cobalt ion has been solved by using the pseudocontact shifts due to the unpaired electrons on the… Expand
Molecular dynamics simulations of supported phospholipid/alkanethiol bilayers on a gold(111) surface.
Molecular dynamics simulations have been used to investigate the structure of hybrid bilayers (HB) formed by dipalmitoylphosphatidylcholine (DPPC) lipid monolayers adsorbed on a hydrophobic… Expand