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Density functional theory calculation All the spin-polarized DFT calculations are performed by the Vienna Ab initio Simulation Package (VASP5.4.1 + VTST) with the projector augmented wave (PAW) method 62

and (3) retrieval (recall)

Oct 2020;311:107-115

Funnel Model to Evaluate and Select BBB Permeable Compounds #2 In Vivo Brain Penetration Evaluation Models The in situ brain perfusion model is a sensitive method to evaluate BBB permeability