My research is focused on using quantum mechanics and molecular dynamics to study proteins implicated in neurological disorders. My students and I perform quantum mechanics calculations to obtain accurate data which we use in our dynamics simulations. We use molecular dynamics simulations to study protein interactions with metal ions, small molecules, and biomolecules affect protein misfolding and aggregation. We have primarily studied proteins that are implicated in Alzheimer’s disease and Parkinson’s disease. We also use these computational methods to study the dynamic structures and behavior of some proteins and peptides that help prevent atherosclerosis.
Keywords - Inorganic Chemistry, Biophysical Chemistry, Quantum Mechanics, Molecular Mechanics, Molecular Dynamics
