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For the geometric computations on the protein molecules, the proximity queries, such as computing the minimum distance from an arbitrary point to the molecule or detecting the collision between a point and the molecule, are essential. For the proximity queries, the efficiency of the computation time can be different according to the data structure used for the molecule. In this paper, we present the data structures and algorithms for applying proximity queries to a molecule with GPU acceleration. We present two data structures, a voxel map and a sphere tree, where the molecule is represented as a set of spheres, and corresponding algorithms. Moreover, we show that the performance of presented data structures are improved from 3 to 633 times compared to the previous data structure for the molecules containing 1,000~15,000 atoms.

Comparison of Voxel Map and Sphere Tree Structures for Proximity Computation of Protein Molecules