These studies are performed in close collaboration with experimentalists allowing for a more detailed interpretation of experimental data while simultaneously leading to the refinement and development of novel theoretical approaches. Specific areas of interest include structure-function relationships of proteins, carbohydrates and nucleic acids computer-aided drug design targeting cancer, opioids and immunosuppression, among others, and the development of empirical force fields for biological and pharmaceutical compounds. Research involves computational and theoretical studies of biological, pharmaceutical and chemical systems. Alexander MacKerell, PhD, is the Grollman-Glick Professor of Pharmaceutical Sciences and director of the Computer-Aided Drug Design Center at the University of Maryland School of Pharmacy.
