Simulating Transport Across the Blood–Brain Barrier Endothelial Membrane: Comparing Unbiased Molecular Dynamics Methods to Enhanced Sampling Protocols
The blood–brain barrier (BBB) is a highly selective membrane that restricts the delivery of therapeutics into the brain. In this review, we consider a number of computational techniques that can be used to assess BBB transport and central nervous system (CNS) delivery. We outline the details of human brain microvascula...