CCL: CUDA enabled docking codes

 Sent to CCL by: Michelle Kuttel [mkuttel*cs.uct.ac.za]
 Hi Carlos
It's intended for *large* structures, but we have developed an implementation of the Kim-Hummer course-grained model[1] for Replica Exchange Monte Carlo simulations on protein-protein docking on combined multiCore CPU/GPU architectures. The code is complete and shows very good speed-up for large systems (>800 times) but not for small systems. We are not quite at the point of generally releasing the code, but if your would like to give it a try, do contact me. 
 regards
 Michelle
 [1] Y. Kim and G. Hummer, J. Mol. Biol. (2008) 375, 1416–1433
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 Dr Michelle Kuttel
 Department of Computer Science
 University of Cape Town
 Cape Town
 South Africa
 mkuttel{:}cs.uct.ac.za
 PH: +27 21 6505107
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On 13 Apr 2010, at 12:32 PM, Andrew Voronkov drugdesign:+:yandex.ru wrote: 
 
 Sent to CCL by: Andrew Voronkov [drugdesign,yandex.ru]
 Hi Carlos!
 There are some attempts to develop Autodock for Nvidia using CUDA.
 http://sourceforge.net/projects/gpuautodock/
We are trying to work on it too. Please let me know if you can participate in development of such software. 
 Best regards,
 Andrew
11.04.10, 23:26, "Carlos F Lagos cflagos===uc.cl" <owner- chemistry[*]ccl.net>: 
 
 Sent to CCL by: "Carlos F Lagos" [cflagos[]uc.cl]
Hello everyone, please I would like to have information about small molecule-protein docking codes available for CUDA 
 Regards
 QF Carlos F. Lagos
 Medicinal Chemistry Laboratory MCL, Faculty of Chemistry
 P. Universidad Catolica de Chile
 Portugal 49, Zocalo I 8330025 Santiago-Chile
 Phone: +56 2 3541911 I http://www.quimica.uc.cl>;
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