User: Jeffersontan

Name: Jeffersontan

Joined: Tuesday 31 March 2009 05:07:12 (UTC)

Last seen: Tuesday 14 December 2010 00:21:19 (UTC)

Email (public): jefferson.tan [at] infotech.monash.edu.au

Website: http://www.csse.monash.edu.au/~jtan

Location: Caulfield East, Australia

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Caulfield School of I.T.
Monash University
Australia

Interests:

Network Administration
Network Security
Grid Computing

Field/Industry: Not specified

Occupation/Role(s): Lecturer

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Monash University

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Nimrod Parameter Sweep

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Jeffers...

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

Nimrod Parameter Sweep

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Jeffers...

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

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