Dr. Alexander MacKerell is a distinguished leader in computational biophysics whose pioneering work has fundamentally advanced the field of computer-aided drug design. He currently holds the prestigious Grollman-Glick Professorship of Pharmaceutical Sciences at the University of Maryland, Baltimore where he also directs the Computer-Aided Drug Design Center. His academic journey began with an associate degree in biology from Rowan College of South Jersey followed by a bachelor's degree in chemistry from the University of Hawaii at Manoa and culminated with a PhD in biochemistry from Rutgers University in 1985. His formative postdoctoral training included influential work at the Karolinska Institute in Sweden and Harvard University under Nobel laureate Martin Karplus, where he contributed to the development of the CHARMM protein force field.
Dr. MacKerell's seminal contributions have centered on the development of computational methodologies for biomolecular simulation, particularly through the creation and refinement of empirical force fields that accurately model the complex behavior of biological macromolecules. As a principal developer of the CHARMM36 and classical Drude polarizable force fields, his work has established industry standards for molecular dynamics simulations used by researchers worldwide. His innovative Site Identification by Ligand Competitive Saturation methodology has revolutionized structure-based drug design by enabling unprecedented insights into protein-ligand interactions and the discovery of novel binding sites previously undetectable through conventional approaches. Recent applications of his SILCS technology have successfully identified new allosteric sites on the β2AR protein, opening pathways for developing asthma and COPD treatments with significantly reduced adverse side effects while maintaining therapeutic efficacy.
Beyond his methodological innovations, Dr. MacKerell has profoundly shaped the pharmaceutical sciences through his leadership as co-founder and Chief Scientific Officer of SilcsBio, which has commercialized his computational approaches for industry applications. His exceptional contributions were recognized with the prestigious American Chemical Society Award for Computers in Chemical and Pharmaceutical Research in 2022, highlighting his transformative impact on both theoretical and applied pharmaceutical sciences. Dr. MacKerell maintains extensive collaborations with experimental laboratories globally, ensuring his computational methodologies address pressing challenges in drug discovery for conditions ranging from cancer to neurological disorders. His ongoing research continues to push the boundaries of computational biophysics, with the potential to significantly accelerate the development of safer, more effective therapeutics for some of medicine's most challenging conditions through continued innovation in force field development and drug design methodologies.
