Multiscale Modeling and Simulation (MUMS)

McCabe Group: Lipid Membrane Simulation

Lipid Membrane Simulation

The barrier function of the skin is localized to the stratum corneum (SC) layer, composed of corneocytes (dead skin cells) surrounded by a lipid matrix rich in ceramides, cholesterol, and free fatty acids. The McCabe group uses molecular simulation to investigate the ceramide-based bilayers, to investigate the structure and morphology of bilayers to understand the structure-property relationships responsible for barrier function.

This work involves the use of fully atomistic models as well as the creation of novel methods for the development of coarse-grained models. In conjunction with the Cummings group, advanced free energy methods (e.g., the Wang-Landau and statistical temperature molecular dynamics methods) are also employed to investigate the phase transitions in coarse-grained phenomenological lipid models.

The McCabe group investigates ceramide bilayers to understand the barrier function of skin.

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