Diffusion of cisplatin molecules in silica nanopores: Molecular dynamics study of a targeted drug delivery system

The diffusion and adsorption behavior of cisplatin in silica nanopores is investigated using molecular dynamics simulation. Two different silica conformations are studied in order to characterize the influence of surface polarity and inner pore wall structure. Acceleration techniques are used in order to sample adsorption phase space efficiently. We find a strong influence of the pore diameter on the diffusion coefficient; only for pore diameters larger than roughly 1.6 nm, cisplatin assumes a comparable diffusion coefficient as in bulk water. Our results also allow to estimate escape times of cisplatin from a silica nanopore. (C) 2018 Elsevier Inc. All rights reserved.