Computational Models of Complex Membranes For Drug Delivery

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• Professor Christian Jorgensen, University of Portsmouth
• Wednesday 08 May 2024, 14:30-15:30
• Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

If you have a question about this talk, please contact Lisa Masters.

The use of computational models powered by Molecular Dynamics (MD) simulations has allowed for the construction of atomic-detail models of biophysical systems of interest. Here we demonstrate the use of MD simulations to construct a model of the blood-brain barrier endothelial cell membrane, and the human Stratum Corneum skin membrane. We show permeability simulations across these systems and elucidate the thermodynamics of transport for libraries of compounds.

This talk is part of the Theory - Chemistry Research Interest Group series.

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