Investigation of finite system-size effects in molecular dynamics simulations of lipid bilayers

Article Abstract:

The system-size effects on the structure of a DOPC bilayer at 5.4 [H.sub.2]O/lipid are investigated by performing molecular dynamics (MD) simulations at constant temperature and isotropic pressure of small and large single bilayer patches. The results have shown that finite-size effects are negligible in simulations of DOPC bilayers at low hydration, suggesting that refinements are required in the simulation force fields.

United States

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Phase and mixing behavior in two-component lipid-bilayers: A molecular dynamics study in DLPC/DSPC mixtures

Article Abstract:

Phase and mixing behavior of dilauroylphosphatidylcholine (DLPC)/distearoylphosphatidylcholine (DSPC) lipid mixtures were studied by molecular dynamics simulations. The results showed that phase transformations from the fluid to the gel state can be followed over a microsecond time scale.

Thermal properties, Transition temperature, Phase transition temperatures

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Molecular mobility in cyclic hydrocarbons: a simulation study

Article Abstract:

All-atom molecular dynamics simulations have been used to assess mixtures of cyclohexane and cyclohexene. It was established that the dynamics becomes faster with increasing cyclohexene concentration.

Research, Hydrocarbon research, Cyclohexane

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