GPGPU-based Contour Surfaces

We propose an optimization of the Contour-Buildup algorithm for the Solvent Excluded Surface (SES) to remedy this issue. An optimized subdivision of calculation tasks of the original algorithm allows for full utilization of massive parallel processing hardware. Our approach is especially well suited for modern graphics hardware employing the CUDA programming language. As we do not rely on any pre-computations our method is intrinsically applicable to time-dependent data with arbitrarily long trajectories. We are able to visualize the SES for molecules with up to ten thousand atoms interactively on standard consumer graphics cards.