MACKERELL

The MacKerell laboratory is responsible for developing and maintaining the empirical force fields developed in the context of program CHARMM, including both additive and polarizable forms of the force fields. The CHARMM additive force field is widely used in simulations of proteins, nucleic acids, lipids, carbohydrates and small molecules, including in the use of computer-aided drug design. Beyond CHARMM, the force field may also be used in a number of simulation packages, including NAMD, GROMACS, and ChemShell QM/MM. A central focus of the lab is the developement and continued optimization of the CHARMM force field and its extension to an ever-growing library of molecules. These efforts include the continued development and extension of the CHARMM General Force Field (CGenFF) for drug-like molecules. This includes the developement of the CGenFF engine that allows for rapid atom typing and parameter assignment for drug-like molecules. We partner with ParamChem to provide a convenient..

Also known as: Mackerell AD

Primary location: Baltimore United States