GPU Accelerated Molecular Surface Computing
Byung-Joo Kim, Ku Jin Kim, Joon Kyung Seong · Applied Mathematics & Information Sciences · 2012
A method is presented for computing the SES (solvent excluded surface) of a protein molecule in interactive-time based on GPU (graphics processing unit) acceleration. First, the offset surface of the van der Waals spheres is sampled using an offset distance d that corresponds to the radius of the solvent probe. The SES is then constructed by extracting the surface at distance d from the sample points. For interactive-time computing, two space partitioning schemes are used, a voxel map and kd-tree, with data parallel schemes accelerated by GPU. In experiments using an average 1,848 atoms, a SES with a resolution of 1/2 7 ×1/2 7 × 1/2 7 of the original bounding box is obtained in 66.53ms on average.