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… 

Combined Monte Carlo and molecular dynamics simulation of hydrated dipalmitoyl–phosphatidylcholine–cholesterol lipid bilayers

We have applied a hybrid equilibration and sampling procedure for the atomic-level simulation of a hydrated lipid bilayer to systems consisting of dipalmitoyl phosphatidylcholine (DPPC) and

Molecular dynamics simulation of anesthetic-phospholipid bilayer interactions.

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.

  • K. Merz
  • Physics, Chemistry
    Current opinion in structural biology
  • 1997

Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters

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

Molecular dynamics simulations of unsaturated lipid bilayers

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.
...

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  • Chemistry, Biology
    Proceedings of the National Academy of Sciences of the United States of America
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The protein/lipid ratio and phospholipid/cholesterol ratio were found to have a positive and a negative correlation, respectively, with the latent bending energy of theospholipids, suggesting the energy expense in conforming to a bilayer phase may be an important physical parameter regarding the activity and the biogenesis of membranes.
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