Automatic Protein-Ligand Docking

Nimrod harnesses grid-based high-performance computing resources to evaluate a n umber of protein-ligand interaction algorithms. Different computational chemistry
approaches are combined with non-linear optimization algorithms. This work is explained in Abramson, D. A., Amoreira, C., Baldridge, K. K., Berstis, L., Kondrick, C., Peachey, T. C., 2006, "A flexible grid framework for automatic protein-ligand docking", Proceedings of the Second IEEE International Conference on e-Science and Grid Computing, 04 December 2006 to 06 December 2006, IEEE Computer Society, Los Alamitos USA, pp. 1-8. Available online here.

More information about:

• Nimrod-enabled e-Science applications
• Nimrod
• the Nimrod/ARCS portal, available upon request (and subject to registration)