Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery

This chapter provides an insight into the different computational methodologies used to study the properties and stability of Layered double hydroxides (LDH) intercalated with different types of anions. It summarizes the molecular modeling approaches taken to understand the interaction of LDHs with four different types of intercalates. All the four modeling studies show that the combination of experimental work and molecular dynamics modeling approaches are highly effective in examining the structure and dynamics of ionic and molecular species in the interlayers of the LDH material. The CLAYFF force field used in all four simulations (in combination with other force fields for intercalates) produces results that are in good agreement with experimentally measured PXRD and vibrational spectra for LDH. Molecular modeling simulation provides further evidence that LDH material can be used as an effective drug delivery material for small molecules up to large biomolecules.