Bridging Simulations with Neutron Scattering Yields New Capabilities to Probe Lipid Bilayers
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Bridging Simulations with Neutron Scattering Yields New Capabilities to Probe Lipid Bilayers

Scientific AchievementSchematic illustration of our new computational modeling capability for understanding dynamics of bilayer lipid membranes and for predicting neutron scattering results.

Coarse-grained molecular dynamics calculations provide transformative capabilities to corroborate and extend neutron scattering studies of lipid bilayer membranes

Significance and Impact

The ability to precisely probe the length and time scales that underlie ionic and molecular transport in lipid bilayers opens new opportunities to explore long-standing problems in membrane physics.

Research Details

-Our protocol for coarse-grained molecular dynamics can accurately mimic neutron scatting experiments (SANS and NSE) on lipid bilayer membranes.

-This capability led to the discovery of of additional dynamical modes corresponding to membrane thickness fluctuations.

J-M. Carrillo, J. Katsaras, B. G. Sumpter, and R. Ashkar. J. Chem. Theory & Comp, (2017). DOI: 10.1021/acs.jctc.6b00968

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