Scientific Workflow Infrastructure for Computational Chemistry on the Grid
Identifieur interne :
000229 ( PascalFrancis/Corpus );
précédent :
000228;
suivant :
000230
Scientific Workflow Infrastructure for Computational Chemistry on the Grid
Auteurs : Wibke Sudholt ;
Ilkay Altintas ;
Kim BaldridgeSource :
-
Lecture notes in computer science [ 0302-9743 ] ; 2006.
RBID : Pascal:08-0051163
Descripteurs français
English descriptors
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.
Notice en format standard (ISO 2709)
Pour connaître la documentation sur le format Inist Standard.
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| A01 | 01 | 1 | | @0 0302-9743 |
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| A05 | | | | @2 3991 |
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| A08 | 01 | 1 | ENG | @1 Scientific Workflow Infrastructure for Computational Chemistry on the Grid |
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| A09 | 01 | 1 | ENG | @1 Computational science. Part I-IV : ICCS 2006 : 6th international conference, Reading, UK, May 28-31, 2006 : proceedings |
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| A11 | 01 | 1 | | @1 SUDHOLT (Wibke) |
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| A11 | 02 | 1 | | @1 ALTINTAS (Ilkay) |
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| A11 | 03 | 1 | | @1 BALDRIDGE (Kim) |
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| A14 | 01 | | | @1 Institute of Organic Chemistry, University of Zurich, Winterthurerstrasse 190 @2 8057 Zurich @3 CHE @Z 1 aut. @Z 3 aut. |
|---|
| A14 | 02 | | | @1 San Diego Supercomputer Center (SDSC), UC San Diego, 9500 Gilman Drive @2 La Jolla, CA 92093-0505 @3 USA @Z 2 aut. @Z 3 aut. |
|---|
| A20 | | | | @1 69-76 |
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| A21 | | | | @1 2006 |
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| A23 | 01 | | | @0 ENG |
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| A26 | 01 | | | @0 3-540-34379-2 |
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| A43 | 01 | | | @1 INIST @2 16343 @5 354000172811803300 |
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| A45 | | | | @0 21 ref. |
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| A47 | 01 | 1 | | @0 08-0051163 |
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| A60 | | | | @1 P @2 C |
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| A61 | | | | @0 A |
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| A66 | 01 | | | @0 DEU |
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| C01 | 01 | | ENG | @0 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. |
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| C02 | 01 | X | | @0 001D02B07D |
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| C02 | 02 | X | | @0 001D02B04 |
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| C03 | 02 | X | FRE | @0 Workflow @5 07 |
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| C03 | 02 | X | ENG | @0 Workflow @5 07 |
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| C03 | 02 | X | SPA | @0 Workflow @5 07 |
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| C03 | 03 | X | FRE | @0 Calcul réparti @5 08 |
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| C03 | 03 | X | ENG | @0 Distributed computing @5 08 |
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| C03 | 03 | X | SPA | @0 Cálculo repartido @5 08 |
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| C03 | 04 | X | FRE | @0 Grille @5 09 |
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| C03 | 04 | X | ENG | @0 Grid @5 09 |
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| C03 | 04 | X | SPA | @0 Rejilla @5 09 |
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| C03 | 05 | X | FRE | @0 Système réparti @5 10 |
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| C03 | 05 | X | ENG | @0 Distributed system @5 10 |
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| C03 | 05 | X | SPA | @0 Sistema repartido @5 10 |
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| C03 | 06 | X | FRE | @0 Traitement automatique @5 11 |
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| C03 | 06 | X | ENG | @0 Automatic processing @5 11 |
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| C03 | 06 | X | SPA | @0 Tratamiento automático @5 11 |
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| C03 | 07 | X | FRE | @0 Outil logiciel @5 12 |
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| C03 | 07 | X | ENG | @0 Software tool @5 12 |
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| C03 | 08 | X | FRE | @0 Chimie informatique @5 23 |
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| C03 | 09 | X | SPA | @0 Modelización @5 24 |
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| N44 | 01 | | | @1 OTO |
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| pR |
| A30 | 01 | 1 | ENG | @1 IInternational Conference on Computational Science @2 6 @3 Reading GBR @4 2006 |
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Format Inist (serveur)
| NO : | PASCAL 08-0051163 INIST |
|---|
| ET : | Scientific Workflow Infrastructure for Computational Chemistry on the Grid |
|---|
| AU : | SUDHOLT (Wibke); ALTINTAS (Ilkay); BALDRIDGE (Kim) |
|---|
| AF : | Institute of Organic Chemistry, University of Zurich, Winterthurerstrasse 190/8057 Zurich/Suisse (1 aut., 3 aut.); San Diego Supercomputer Center (SDSC), UC San Diego, 9500 Gilman Drive/La Jolla, CA 92093-0505/Etats-Unis (2 aut., 3 aut.) |
|---|
| DT : | Publication en série; Congrès; Niveau analytique |
|---|
| SO : | Lecture notes in computer science; ISSN 0302-9743; Allemagne; Da. 2006; Vol. 3991; Pp. 69-76; Bibl. 21 ref. |
|---|
| LA : | Anglais |
|---|
| EA : | 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. |
|---|
| CC : | 001D02B07D; 001D02B04; 001D02A05 |
|---|
| FD : | Collecticiel; Workflow; Calcul réparti; Grille; Système réparti; Traitement automatique; Outil logiciel; Chimie informatique; Modélisation |
|---|
| ED : | Groupware; Workflow; Distributed computing; Grid; Distributed system; Automatic processing; Software tool; Computational chemistry; Modeling |
|---|
| SD : | Groupware; Workflow; Cálculo repartido; Rejilla; Sistema repartido; Tratamiento automático; Herramienta software; Química informática; Modelización |
|---|
| LO : | INIST-16343.354000172811803300 |
|---|
| ID : | 08-0051163 |
|---|
Links to Exploration step
Pascal:08-0051163
Le document en format XML
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</keywords><front><div type="abstract" xml:lang="en">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.</div>
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<ET>Scientific Workflow Infrastructure for Computational Chemistry on the Grid</ET>
<AU>SUDHOLT (Wibke); ALTINTAS (Ilkay); BALDRIDGE (Kim)</AU>
<AF>Institute of Organic Chemistry, University of Zurich, Winterthurerstrasse 190/8057 Zurich/Suisse (1 aut., 3 aut.); San Diego Supercomputer Center (SDSC), UC San Diego, 9500 Gilman Drive/La Jolla, CA 92093-0505/Etats-Unis (2 aut., 3 aut.)</AF>
<DT>Publication en série; Congrès; Niveau analytique</DT>
<SO>Lecture notes in computer science; ISSN 0302-9743; Allemagne; Da. 2006; Vol. 3991; Pp. 69-76; Bibl. 21 ref.</SO>
<LA>Anglais</LA>
<EA>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.</EA>
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