Description/summary not set
Other contact details:
+61 3 99031172
Interests:
Distributed, grid, high-performance computing;
Network management;
Systems administration.
Field/Industry:
I.T./Academia
Occupation/Role(s):
Lecturer and systems administrator
Organisation(s):
Monash University
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Nimrod Parameter Sweep
Original Uploader
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group difference pseudopotential
(v1)
Created: 29/07/09 @ 10:45:33
Credits:
Jeff Tan
License: Creative Commons Attribution-Share Alike 3.0 License
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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...
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Nimrod Parameter Sweep
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Automatic Protein-Ligand Docking
(v1)
Created: 29/07/09 @ 10:35:01
| Last updated: 29/07/09 @ 10:35:35
Credits:
Jeff Tan
License: Creative Commons Attribution-Share Alike 3.0 License
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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...
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Rating: 0.0 / 5 (0 ratings) |
Versions: 1 |
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Viewed internally: 12 times |
Downloaded internally: 3 times
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