Accelerating Energy Minimization using Graphics Processors
Department of Electrical and Computer Engineering, Boston University
Symposium on Application Accelerators in High Performance Computing, 2009 (SAAHPC’09)
Energy minimization is an important step in molecular modeling, with applications in molecular docking and in mapping binding sites. Minimization involves repeated evaluation of various bonded and non-bonded energies of a protein complex. It is a computationally expensive process, with runtimes typically being many hours on a desktop system. In the current article, we present the acceleration of the energy evaluation phase of minimization on a graphics processor, resulting in an 11x total speedup compared with a single core of a desktop machine.
February 22, 2011 by hgpu
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