Molecular Dynamics Simulations of Cardiolipin Bilayers
| Autor: | Martin Dahlberg, Arnold Maliniak |
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| Rok vydání: | 2008 |
| Předmět: |
Time Factors
Cardiolipins Lipid Bilayers Static Electricity Molecular Conformation Crystallography X-Ray chemistry.chemical_compound Molecular dynamics Ion binding Materials Chemistry Cardiolipin Molecule Computer Simulation Physical and Theoretical Chemistry Inner mitochondrial membrane Lipid bilayer POPC chemistry.chemical_classification Molecular Structure Water Surfaces Coatings and Films Solutions Crystallography chemistry Phosphatidylcholines lipids (amino acids peptides and proteins) Counterion |
| Zdroj: | The Journal of Physical Chemistry B. 112:11655-11663 |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | Cardiolipin is a key lipid component in the inner mitochondrial membrane, where the lipid is involved in energy production, cristae structure, and mechanisms in the apoptotic pathway. In this article we used molecular dynamics computer simulations to investigate cardiolipin and its effect on the structure of lipid bilayers. Three cardiolipin/POPC bilayers with different lipid compositions were simulated: 100, 9.2, and 0% cardiolipin. We found strong association of sodium counterions to the carbonyl groups of both lipid types, leaving in the case of 9.2% cardiolipin virtually no ions in the aqueous compartment. Although binding occurred primarily at the carbonyl position, there was a preference to bind to the carbonyl groups of cardiolipin. Ion binding and the small headgroup of cardiolipin gave a strong ordering of the hydrocarbon chains. We found significant effects in the water dipole orientation and water dipole potential which can compensate for the electrostatic repulsion that otherwise should force charged lipids apart. Several parameters relevant for the molecular structure of cardiolipin were calculated and compared with results from analyses of coarse-grained simulations and available X-ray structural data. |
| Databáze: | OpenAIRE |
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