WFU Joint Physics and Chemistry Colloquium

TITLE: Towards a comprehensive polarizable macromolecular force field based on the CHARMM classical Drude oscillator model

SPEAKER: Professor Alexander D. MacKerell, Jr.,

TIME: Wednesday January 23, 2013 at 4:00 PM

PLACE: Room 101 Olin Physical Laboratory

Explicit treatment of electronic polarizability represents an important component of the next generation of empirical force fields for biological macromolecules. Towards the development of such a force field we have undertaken the optimization of a polarizable force field based on the classical Drude oscillator model in the context of the program CHARMM. Parameter optimization targets both quantum mechanical (QM) and experimental data with validation based on a range of experimental observables in condensed phases. An overview of parametrization approach along with progress to date will be presented including results for proteins, nucleic acids, lipids and carbohydrates.