Magnetic nanoparticles (MNPs) can be manipulated using magnetic field gradients in order to reach the target site of interest and deliver drugs faster and more efficiently. A first consideration in assessing MNP toxicity as well as efficiency of translocation in a cell is the interaction of the MNP with the cell membrane. In this work, we use computational approaches for the construction of functionalized magnetite MNPs of different shape, size, and surface chemistry. Initially, a generic code that builds the model of the NP core of a given size and surface architecture is developed. The growing planes of the crystal, which are relative to the minimum surface energies, are used to extend the size and shape of the NP. This approach is generalized by developing an algorithm that constructs different crystal morphologies for a given crystal based on its preferred growing planes, the Miller indices and a user-defined size of the crystal. Subsequently, another algorithm is developed to attach ligands on the MNP core.<br/>We have applied these tools for the construction of magnetite nanoparticles coated with polyvinyl alcohol or polyarabic acid. Molecular Dynamics (MD) simulations are then performed to investigate the MNP in contact with a model cell membrane in order to gain insights into the physicochemical properties that govern the interactions between different classes of MNPs and the membrane. The results from our simulations are compared to available experimental data and conclusions are drawn for the distinct interactions between the different ligand coating of the NP and the model cell membrane.

Modeling and simulations of functionalized magnetic nanoparticles as drug delivery systems

253rd National Meeting (2017)

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