Alexander MacKerell, PhD


Grollman-Glick Professor of Pharmaceutical Sciences

Director of the Computer-Aided Design Center

School Affiliation

School of Pharmacy


  • Chemical and Biological Discovery
  • Drug Design


Research in the MacKerell lab involves the development and application of computational methods to investigate the relationships of structure and dynamics to function in a range of biological and chemical systems. These efforts range from empirical force field development, including the CHARMM36 and classical Drude polarizable force fields, development of novel solute and conformational sampling methodologies, understanding the physical forces driving the structure and dynamics of proteins, nucleic acids and carbohydrates and computer-aided drug design (CADD) studies including development of novel methods such as the Site Identification by Ligand Competitive Saturation approach.

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Tagged: Research and Innovation  

This information was last updated January 4, 2023.