%0 Book Section %1 Sudholt2006 %A Sudholt, Wibke %A Altintas, Ilkay %A Baldridge, Kim %A Alexandrov, Vassil %A van Albada, Geert %A Sloot, Peter %A Dongarra, Jack %B Computational Science - ICCS 2006 %D 2006 %I Springer Berlin / Heidelberg %K *file-import-13-09-19 research-surge-enabled-by-cyberinfrastructure %P 69--76 %R 10.1007/11758532\_11 %T Computational Science - ICCS 2006 %U http://dx.doi.org/10.1007/11758532\_11 %V 3993 %X We present ongoing research in the Resurgence (RESearch sURGe ENabled by CyberinfrastructurE) project. This infrastructure shall enable the flexible combination of computational chemistry tools from a unified interface, with the focus on automated high-throughput processing. The implementation is based on the idea that the time-consuming parts of the calculations can be distributed onto computational Grids using the Kepler scientific workflow system and the Nimrod toolkit for distributed parametric modeling. We describe an example workflow that allows preparing, running, and displaying jobs on different molecules, employing the GAMESS quantum chemical program package. %& Scientific Workflow Infrastructure for Computational Chemistry on the Grid

@inbook{Sudholt2006, abstract = {{We present ongoing research in the Resurgence (RESearch sURGe ENabled by CyberinfrastructurE) project. This infrastructure shall enable the flexible combination of computational chemistry tools from a unified interface, with the focus on automated high-throughput processing. The implementation is based on the idea that the time-consuming parts of the calculations can be distributed onto computational Grids using the Kepler scientific workflow system and the Nimrod toolkit for distributed parametric modeling. We describe an example workflow that allows preparing, running, and displaying jobs on different molecules, employing the GAMESS quantum chemical program package.}}, added-at = {2019-03-11T21:00:05.000+0100}, author = {Sudholt, Wibke and Altintas, Ilkay and Baldridge, Kim and Alexandrov, Vassil and van Albada, Geert and Sloot, Peter and Dongarra, Jack}, biburl = {https://www.bibsonomy.org/bibtex/2a74137d2cb43ac3ab9ff731c3b3ca417/fairybasslet}, booktitle = {Computational Science - ICCS 2006}, chapter = {Scientific Workflow Infrastructure for Computational Chemistry on the Grid}, citeulike-article-id = {10005972}, citeulike-linkout-0 = {http://dx.doi.org/10.1007/11758532\_11}, comment = {978-3-540-34383-7}, doi = {10.1007/11758532\_11}, interhash = {efe47b2c9b1d4718e4a7df9191c43b36}, intrahash = {a74137d2cb43ac3ab9ff731c3b3ca417}, keywords = {*file-import-13-09-19 research-surge-enabled-by-cyberinfrastructure}, pages = {69--76}, pdf = {file:///H:/publications/Sudholt2006.pdf}, posted-at = {2011-11-09 00:54:13}, priority = {2}, publisher = {Springer Berlin / Heidelberg}, series = {Lecture Notes in Computer Science}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {{Computational Science - ICCS 2006}}, url = {http://dx.doi.org/10.1007/11758532\_11}, volume = 3993, year = 2006 }