Molecular dynamics simulations of phospholipid bilayers.
@article{Huang1994MolecularDS, title={Molecular dynamics simulations of phospholipid bilayers.}, author={Ping Huang and Juan J. Perez and Gilda H. Loew}, journal={Journal of biomolecular structure \& dynamics}, year={1994}, volume={11 5}, pages={ 927-56 } }
Molecular dynamics (MD) simulations at 37 degrees C have been performed on three phospholipid bilayer systems composed of the lipids DLPE, DOPE, and DOPC. The model used included 24 explicit lipid molecules and explicit waters of solvation in the polar head group regions, together with constant-pressure periodic boundary conditions in three dimensions. Using this model, a MD simulation samples part of an infinite planar lipid bilayer. The lipid dynamics and packing behavior were characterized…
62 Citations
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The effects of trichloroethylene, an inhalational general anesthetic, on a dioleoylphosphatidylcholine lipid bilayer are investigated by molecular dynamics simulations and may provide insights into the interaction between general anesthetics and similar small organic molecules with membranes.
Molecular dynamics simulations of lipid bilayers.
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Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters
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We compared molecular dynamics simulations of a bilayer of 128 fully hydrated phospholipid (DPPC) molecules, using different parameters and macroscopic boundary conditions. The same system was…
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Various properties of the bilayers -- the C-H bond order parameter -SCH profiles of the hydrocarbon tails, the root-mean-square values of the positional fluctuations of the lipid chain carbons, mass density distributions of lipid molecules and water along the normals were investigated.
Combined Monte Carlo and molecular dynamics simulation of hydrated lipid-cholesterol lipid bilayers at low cholesterol concentration.
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Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies.
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