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Alexander MacKerell Jr.
Dr. Alexander MacKerell Jr. research 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 include empirical force field development, implementation of novel sampling methodologies, understanding the physical forces driving the structure and dynamics of proteins, nucleic acids, and carbohydrates, and computer-aided drug design (CADD) studies and methodology development. The MacKerell lab works closely with experimentalists in the area of drug development to provide detailed interpretation of experimental data while simultaneously refining and developing novel theoretical approaches.

The MacKerell lab is responsible for developing and maintaining the empirical force fields used in a number of simulation packages including the program CHARMM (Chemistry at HARvard Macromolecular Mechanics). CADD methodologies developed in the MacKerell lab include SILCS (Site-Identification by Ligand Competitive Saturation) and CSP (Conformationally Sampled Pharmacophore).