Achievement

Kenneth Ho, in collaboration with advisor Leslie Greengard (Math), is developing an efficient computational approach to the calculation of pKA values for proteins using the linearized Poisson-Boltzmann equation. It is based on a new Monte Carlo sampling scheme combined with a new fast, direct solver for an integral equation formulation of the boundary value problem. We expect the method to be of value in molecular biophysics and in protein design. The underlying theory has been completed, with some implementation work remaining.