Measuring the composition-curvature coupling in binary lipid membranes by computer simulations

Journal Article · Fri Nov 21 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4901203· OSTI ID:22415390

Barragán Vidal, I. A., E-mail: [e-mail]; Müller, M., E-mail: [e-mail] ^[1]; Rosetti, C. M., E-mail: [e-mail] ^[2]; Pastorino, C., E-mail: [e-mail] ^[3]

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1. Institut für Theoretische Physik, Georg-August-Universität, Friedrich-Hund-Platz 1, 37077 Göttingen (Germany)
2. Centro de Investigaciones en Química Biológica de Córdoba, Departamento de Química Biológica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba (Argentina)
3. Departamento de Física de la Materia Condensada, Centro Atómico Constituyentes, CNEA/CONICET, Av. Gral. Paz 1499, 1650 Pcia. de Buenos Aires (Argentina)

The coupling between local composition fluctuations in binary lipid membranes and curvature affects the lateral membrane structure. We propose an efficient method to compute the composition-curvature coupling in molecular simulations and apply it to two coarse-grained membrane models—a minimal, implicit-solvent model and the MARTINI model. Both the weak-curvature behavior that is typical for thermal fluctuations of planar bilayer membranes as well as the strong-curvature regime corresponding to narrow cylindrical membrane tubes are studied by molecular dynamics simulation. The simulation results are analyzed by using a phenomenological model of the thermodynamics of curved, mixed bilayer membranes that accounts for the change of the monolayer area upon bending. Additionally the role of thermodynamic characteristics such as the incompatibility between the two lipid species and asymmetry of composition are investigated.

• OSTI ID: 22415390
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 19; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COMPUTERIZED SIMULATION
COUPLING
CYLINDRICAL CONFIGURATION
FLUCTUATIONS
LIPIDS
MEMBRANES
MOLECULAR DYNAMICS METHOD
SOLVENTS
THERMODYNAMIC PROPERTIES
THERMODYNAMICS