Data Centers Investigate

Towards Accelerating Molecular Modeling Via Multi-Scale Approximation on a GPU

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Executive Summary

Research efforts to analyze biomolecular properties contribute towards the authors' understanding of biomolecular function. Calculating non-bonded forces (or in their case, electrostatic surface potential) is often a large portion of the computational complexity in analyzing biomolecular properties. Therefore, reducing the computational complexity of these force calculations, either by improving the computational algorithm or by improving the underlying hardware on which the computational algorithm runs, can help to accelerate the discovery process. Traditional approaches seek to parallelize the electrostatic calculations to run on large-scale supercomputers, which are expensive and highly contended resources.

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