Alexander MacKerell, PhD
Director, Computer-Aided Drug Design Center

20 Penn St. HSF II - Room 629 Baltimore, MD 21201 410-706-7442 - phone 410-706-5017 - fax amackere@rx.umaryland.edu Faculty Web Site Computer-Aided Drug Design Center Department of Pharmaceutical Sciences

Research involves computational and theoretical studies of biological, pharmaceutical and chemical systems. Specific areas of interest include structure-function relationships of proteins 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. 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. Methods used include molecular modeling based on ab initio, semi-empirical, and empirical force field calculations, including molecular dynamics simulations, free energy perturbation calculations, macroscopic continuum dielectric calculations, database searching via Docking approaches, and quantitative structure-activity relationships (QSAR).