My research employs the use of computational chemistry to study organic and biochemical systems. The aim of my research is to develop effective computational procedures to predict, confirm and interpret more clearly on a molecular level the kinetics, energetics and biological activity of a host of organic and biochemical transformations. Current computational studies involve using ab initio and density functional theory (DFT) calculations to determine the structure-activity relationship (SAR) between the 3D structure of known cytotoxic drugs, including rhenium-containing compounds and also third-generation cisplatin analogs, such as oxaliplatin (Eloxatine). Current research also centers on using DFT calculations of dimerization energies of constitutional and diastereomeric isomers belonging to the same symmetry point group to predict their relative melting points.
