Supercritical Fluids

The use of mesoporous nanoparticles (MSPs) as carriers for drug delivery systems has gained importance, as they are now recognized as GRAS (Generally Recognized as Safe) for human intake. MSPs have a porous structure varying from 2-50 nm. These pores provide a high surface area for adsorption of drug, yielding high loadings  due to their high surface area to volume ratios. However diffusional resistance of the solid drug to the pore surface often poses a problem.

Both Monte Carlo and molecular dynamics simulations will be performed in this proposed study using open source software packages MCCCS Towhee and GROMACS respectively as well as in-house codes, for post-processing of output data.

Computer-aided molecular design of new, non-traditional solvents is also part of the overall computational scheme.

In recent years controlled drug delivery using various biodegradable or biocompatible polymeric implants has generated increasing interests by impregnating the desired therapeutic agents for sustaining the drug effect for a prolong time.