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Presented here is a method, the hierarchical charge partitioning (HCP) approximation, for speeding up computation of pairwise electrostatic interactions in biomolecular systems. The approximation is based on multiple levels of natural partitioning of biomolecular structures into a hierarchical set of its constituent structural components. The charge(More)
In statistical mechanics, the equilibrium properties of a physical system of particles can be calculated as the statistical average over accessible microstates of the system. In general, these calculations are computationally intractable since they involve summations over an exponentially large number of microstates. Clustering algorithms are one of the(More)
With the avalanche of genomic and proteomic data generated in the postgenomic age, it is highly desirable to develop automated methods for rapidly and effectively analyzing and predicting the structure, function, and other properties of DNA and protein. The machine learning methods have become an important strategy for the discovery of potential knowledge(More)
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