Building Polarizable Force Fields for Biophysical Simulations

George Kaminski
Worcester Polytechnic Institute
Thursday, November 21, 2013
North Carolina State University TBD | 4:30pm

Explicit treatment of electrostatic polarization is critical in many biophysical applications. It has been demonstrated that not only energy-related properties (such as protein-ligand binding energies and protein pKa shifts) but also structures of biomolecular complexes may be not reproduced or predicted correctly if nonpolarizable potential energy functions are employed. We have developed and applied two generations of polarizable force fields, including POSSIM (POlarizable Simulations with Second order Interaction Model) – a software package and a set of parameters utilizing a fast approximation for computationally efficient treatment of inducible point dipoles. This presentation will include discussion of both the rational for using the fast polarization methodology and results of applying our complete polarizable force fields for proteins.