UW-Milwaukee Department of Mathematical Sciences presents,
Dr. Marcia O. Fenley;
Institute of Molecular Biophysics
Florida State University
Friday, May 1, 2015
2:00pm in EMS E495
*Refreshments served at 1:30pm in E424A
Robustness of Poisson-Boltzmann Binding Free Energies
The fast and accurate calculation of binding free energies could possibly expedite the drug development and discovery process. In the computational chemistry field the two most popular methods to obtain binding free energies are based on the explicit and implicit solvent models. The explicit solvent models, which require simulations of the biomolecule and solvent at the atomic level of detail, are in principle more accurate but are still very expensive even with the available computing power. On the other hand, using the Poisson-Boltzmann equation, which is based on an implicit solvent model, can be significantly less expensive since the solvent is treated as a dielectric continuum instead of individual “explicit” solvent molecules. In this talk I will discuss some possible problems of robustness in the current Poisson-Boltzmann binding free energy estimates.
Reference: Harris, R. C., Mackoy T. and Fenley, M. O. “Problems of Robustness in Poisson-Boltzmann Binding Free Energies”, J. Chem. Theory Comput. 11:705-712 (2015).