Alexander D. MacKerell Jr.

Alexander D. MacKerell Jr. is the Grollman-Glick Professor of Pharmaceutical Sciences and Director of the Computer-Aided Drug Design (CADD) Center at the University of Maryland School of Pharmacy. He leads a highly active research group focused on computational methods development and their application in drug discovery.

His research spans computational and theoretical studies of biological systems, with key interests in:

• Structure-function relationships of proteins, nucleic acids, and carbohydrates
• Computer-aided drug design targeting cancer, opioids, and immunosuppression
• Development of empirical force fields (CHARMM36, Drude polarizable) for pharmaceutical compounds
• Novel methodologies including SILCS (Site Identification by Ligand Competitive Saturation) and CSP (Conformationally Sampled Pharmacophore)

The recent publications highlight a strong trend in force field refinement, SILCS-based binding site and kinetics prediction, and targeted drug design for oncology and infectious diseases. His work integrates molecular dynamics, free energy calculations, and close collaboration with experimentalists.

Notable scientific recognition includes:

• 2022 Award for Computers in Chemical and Pharmaceutical Research from the American Chemical Society (ACS)

Dr. MacKerell actively mentors students and researchers, leads a major research center, and has co-founded SilcsBio LLC to commercialize CADD technologies. His lab develops widely used force fields and software tools, contributing significantly to computational chemistry infrastructure. He collaborates extensively across disciplines and institutions, securing funding and driving innovation in pharmaceutical sciences.

He leads the MacKerell Lab and the CADD Center, key hubs for computational drug discovery at the University of Maryland, fostering collaborations between biologists, biophysicists, and computational scientists.