TCBG Seminar
Design and Application of the AMOEBA Polarizable Force Field Tweet

Jay Ponder Associate Professor
Department of Chemistry
Washington University in St. Louis
St. Louis, MO
Monday, November 7, 2011
3:00 pm (CT)
3269 Beckman Institute
Abstract
The AMOEBA force field uses permanent atomic multipole moments through the quadrupole and classical induced atomic dipoles to model electrostatic interactions. It implements a modified Thole polarization damping scheme in an attempt to provide a force field applicable to multiple electrostatic environments and phases. At present the model is parameterized for water, ions, proteins, nucleic acids and a variety of small organics. Some of the key issues involved in design and development of AMOEBA will be discussed. This is followed by simulation results for a series of examples, including peptides, proteins, solvation free energy, and binding. Systemic differences between polarizable models and traditional mean-field force fields will be highlighted.