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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Theory of ionic hydration: insights from molecular dynamics simulations and experiment. Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes
- Abstracts: Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes. Liquid phase behavior of perfluoroalkylalkane surfactants
- Abstracts: On the application of accelerated molecular dynamics to liquid water simulations
- Abstracts: Comparison of the van der Waals and undulation interactions between uncharged lipid bilayers. Tunable delocalization of unpaired electrons of nitroxide radicals for sickle-cell drug improvements
- Abstracts: Transition-state theory rate calculations with a recrossing-free moving. Standard thermodynamic properties of [H.sub.3]P[O.sub.4](aq) over a wide range of temperatures and pressures