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Future Generation Computer Systems
Volume 21, Issue 1, 1 January 2005, Pages 27-35
 
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doi:10.1016/j.future.2004.09.010    How to Cite or Link Using DOI (Opens New Window)
Copyright © 2004 Elsevier B.V. All rights reserved.

Application of grid computing to parameter sweeps and optimizations in molecular modeling

Wibke Sudholta, Corresponding Author Contact Information, E-mail The Corresponding Author, Kim K. Baldridgea, b, E-mail The Corresponding Author, David Abramsonc, E-mail The Corresponding Author, Colin Enticottc, E-mail The Corresponding Author, Slavisa Garicc, E-mail The Corresponding Author, Chris Kondricb, c, E-mail The Corresponding Author and Duy Nguyenb, c, E-mail The Corresponding Author

aInstitute of Organic Chemistry, University of Zürich, 190 Winterthurerstrasse, Zürich 8057, Switzerland bSan Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD), 9500 Gilman Drive, La Jolla, CA 92093-0505, USA cCenter for Enterprise Distributed Systems (DSTC), Monash University, Clayton, Victoria, 3800 Australia

Available online 5 November 2004.

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Abstract

In science and engineering in general and in computational chemistry in particular, parameter sweeps and optimizations are of high importance. Such parametric modeling jobs are embarrassingly parallel and thus well suited for grid computing. The Nimrod toolkit significantly simplifies the utilization of computational grids for this kind of research by hiding the complex grid middleware, automating job distribution, and providing easy-to-use user interfaces. Here, we present examples for the usage of Nimrod in molecular modeling. In detail, we discuss the parameterization of a group difference pseudopotential (GDP). Other applications are protein–ligand docking and a high-throughput workflow infrastructure for computational chemistry.

Keywords: Grid computing; Parameter sweep; Parameter optimization; Computational chemistry; Pseudopotential

Article Outline

1. Introduction
2. Setup—Nimrod software
3. Setup—grid testbeds
4. Applications and examples
5. Parameterization of a group difference potential
6. Protein–ligand docking studies
7. Workflow and database investigations
8. Conclusions
Acknowledgements
References
Vitae



 
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