Jeffersontan's Workflows

Automatic Protein-Ligand Docking (1)

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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...

Created: 2009-05-15 | Last updated: 2009-05-16

Credits: Jeffersontan

group difference pseudopotential (1)

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This is a Nimrod plan file for a parameter scan of a group difference pseudopotential (GDP). This is the initial step in "paremeterization of a capping atom for hybrid quantum mechanics-molecule mechanics (QM/MM) calculations." Based on paper by Sudholt, W., Baldridge, K., Abramson, D., Enticott, C. and Garic, S., “Application of Grid computing to parameter sweeps and optimizations in molecular modeling”, Future Generation Computer Systems, 21 (2005), 27-35. Also appeare...

Created: 2009-05-14 | Last updated: 2009-05-16