Professor Alex MacKerell
School of Pharmacy
University of Maryland
Baltimore, MD

Monday, November 17, 2003
3:00 pm (CT)
3269 Beckman Institute

Abstract

The CHARMM force field treats a wide variety of biological and related molecules including proteins, nucleic acids and lipids. To continually improve the accuracy of the CHARMM force field enhancements are ongoing. Recently, the force field has been extended to include dihedral cross terms, implemented in the form of grid based energy correction surfaces. This enhancement greatly improves the ability of the protein force field to accurately treat the conformational energies of the peptide backbone, including in simulations of proteins in crystal and solution environments. A second extension is the inclusion of explicit electronic polarizability. Efforts in our group have focused on the use of a classical Drude oscillator to treat the polarizability. Results from application of this model to water and a variety of model compounds representative of nucleic acids will be presented.

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.