It is widely accepted that the blood-brain barrier tight junctions are critical in maintaining the homeostasis of the central nervous system and act as gatekeepers in regulating paracellular traffic, yet the basis of their molecular selectivity is still elusive. Here we adopt a extensive computational tool-kit to  characterize the assembly of claudin-5 membrane proteins that are known to form the “tightest” multimolecular tight junction assemblies at the blood-brain interface. We provide both qualitative and quantitative evaluation of the molecular interactions responsible for claudin-5 self-assembly in multiple membrane microenvironments. This work provides new molecular-level strategies to deliver drug molecules to the brain, and characterize the thermodynamics and transport kinetics of the blood brain barrier.

Enabling transport across the blood brain barrier

251st National Meeting (2016)

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