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.
Research involves computational and theoretical studies of biological, pharmaceutical and chemical systems. 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. 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). Empirical force field development is done in conjunction with the CHARMM molecule modelling program and novel CADD methodologies developed by MacKerell and co-workers include the Comformationally-Sampled Pharmacophore (CSP) and Site Identification by Ligand Competitive Saturation (SILCS) approaches.
Alexander MacKerell, PhD
Grollman-Glick Professor of Pharmaceutical Sciences
Director, Computer-Aided Drug Design Center
University of Maryland School of Pharmacy
20 Penn Street, Room 633
Baltimore MD, 21201
Phone: (410) 706-7442
Fax: (410) 706-5017