A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2012; you can also visit the original URL.
The file type is
Solving molecular distance geometry problems in OpenCL
2012 13th International Conference on Optimization of Electrical and Electronic Equipment (OPTIM)
We focus on the following computational chemistry problem: Given a subset of the exact distances between atoms, reconstruct the three-dimensional position of each atom in the given molecule. The distance matrix is generally sparse. This problem is both important and challenging. Our contribution is a novel combination of two known techniques (parallel breadthfirst search and geometric buildup) and its OpenCL parallel implementation. The approach has the potential to speed up computation ofdoi:10.1109/optim.2012.6231916 fatcat:qs6youvao5djfoaiwckkb27nqm