Molecular dynamics simulations of phospholipid bilayers.

  title={Molecular dynamics simulations of phospholipid bilayers.},
  author={Ping Huang and Juan J. Perez and Gilda H. Loew},
  journal={Journal of biomolecular structure \& dynamics},
  volume={11 5},
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.




We have applied the computer simulation method of molecular dynamics (MD) to a realistic representation of a lipid bilayer, which serves as a model for a biological membrane. The bilayer consists of

Structure and dynamics of the dilauroylphosphatidylethanolamine lipid bilayer.

It is found that the water molecules near the head groups of the lipid bilayer move more slowly than those further away, which is probably cooperative nature in addition to the high-frequency motions associated with bond angle and torsional motions.

Brownian dynamics simulation of a lipid chain in a membrane bilayer

A Brownian dynamics simulation of a lipid chain is used to model the motional properties of a dipalmitoyl phosphatidylcholine bilayer. The effects of the bilayer environment on the chain are

Model for the structure of the lipid bilayer.

A detailed model for the structure and dynamics of the interior of the lipid bilayer in the liquid crystal phase indicates that a high degree of chain disorder and entanglement exists in biological membranes.

Monte Carlo studies of an idealized model of a lipid-water system

Employing Monte Carlo dynamics, the equilibrium and dynamic properties of lipid-water systems are studied in the context of a diamond lattice realization. The model faithfully describe the lipid

Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase

We have constructed and simulated a membrane-water system which consists of 200 molecules of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine forming a rectangular patch of a bilayer and of 5483


A molecular dynamics simulation was carried out for a bilayer of 2 × 64 decane molecules as a model for a biological membrane. Two dimensional periodic conditions were used and head groups were

Solute diffusion in lipid bilayer membranes: an atomic level study by molecular dynamics simulation.

This study, the first atomic level study of solute diffusion in a lipid bilayer, involved four simulations of an all-atom representation of a fully solvated dimyristoylphosphatidylcholine bilayer in the L alpha phase with benzene molecules as solutes, totaling over 7100 atoms.

Molecular dynamics simulation of a dense model bilayer of chain molecules with fixed head groups

Molecular dynamics (MD) simulations have been performed on a model bilayer of 48 chain molecules with fixed head groups and periodic boundary conditions in the lateral direction. The effects of

Effects of lipid packing on polymorphic phase behavior and membrane properties.

  • S. HuiA. Sen
  • Chemistry, Biology
    Proceedings of the National Academy of Sciences of the United States of America
  • 1989
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.