Human functional processes are mediated through complicated biochemical and biophysical interactions amongst proteins, and other biomolecules. A comprehensive computational model and analysis of these interactions,  provide important clues for developing therapeutic interventions related to infections and disease. In this two part talk I shall first describe a combination of geometric algorithms to efficiently construct algebraic spline models of target protein structures, that are culpable in the spread of viral infections. Next, I shall present the use of a fast neighborhood data structure called Dynamic Packing Grids (DPG), and the use of non-uniform fast Fourier estimation methods in the very rapid computation of protein binding energetics, essential for drug screening analysis and discovery.