Human functional processes are mediated through complicated biochemical and biophysical interactions amongst proteins and other biomolecules. A computational understanding of these interactions, as comprehensive as possible, provides important clues for developing therapeutic interventions related to diseases such as cancer and metabolic disorders.
In this two part talk I shall first describe a combination of image and geometric processing algorithms to construct spatially realistic structural models of proteins from three dimensional molecular electron microscopy.
Subsequently, I shall introduce a new class of algebraic surface spline finite elements, and demonstrate their use in very rapid computation of protein solvation energetics and forces, (based on continuum Poisson-Boltzmann Theory and Generalized Born Theory), and essential for the analysis of molecular interactions.
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