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Calculation of pKA values for proteins

Research Achievements

Calculation of pKA values for proteins

IGERT trainee Ken Ho in collaboration with COB faculty L. Greengard are continuing the development of efficient computational approaches to the calculation of pKA values for proteins using the linearized Poisson-Boltzmann equation. This problem combines aspects of biophysical modeling, biochemistry and numerical analysis. In earlier work, they developed a new Monte Carlo sampling scheme, each step of which requires the solution of an integral equation to compute the solvation energy. During the last year, they developed the first implementation of a multi-level direct solver which is expected to be of significant value in molecular biophysics and in protein design.