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

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.

Date: 
27 Feb 2012
Time: 
2:30PM
Location: 
215 Sharp Lab
Speaker: 
Alexander MacKerell, University of Maryland
Host: 
Lorenz