GridChem and ParamChem: Science Gateways for Computational Chemistry (and More)

By Marlon Pierce; Suresh Marru; Sudhakar Pamidighantam

Category

Seminars

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Abstract

URI: http://hdl.handle.net/2022/14703

Bio

Pierce is the Assistant Director for the Science Gateways Group in Research Technologies Applications at Indiana University. Pierce received his Ph.D. Florida State University (Physics) in 1998 in computational condensed matter physics. His current research and development work focuses on computational sciences with an emphasis on Grid computing and computational Web portals. Prior to forming the Science Gateway Group, Pierce served as assistant director for the Community Grids Laboratory at Indiana University's Pervasive Technologies Institute. Pierce supervises the research activities of software engineering staff and Ph.D. students, and serves as principal investigator on multiple federally-funded research projects. Pierce leads research efforts in the following areas: the application of service-oriented architectures and real-time streaming techniques to geographical information systems and sensor networks; the development of open source science Web portal software for accessing Grid computing and data resources; and Grid-based distributed computing applications in computational chemistry and material science, chemical informatics, and geophysics.

Cite this work

Researchers should cite this work as follows:

  • Marlon Pierce; Suresh Marru; Sudhakar Pamidighantam (2012), "GridChem and ParamChem: Science Gateways for Computational Chemistry (and More) ," https://help.hubzero.org/resources/860.

    BibTex | EndNote

GridChem and ParamChem: Science Gateways for Computational Chemistry (and More)
by: Marlon Pierce, Suresh Marru, Sudhakar Pamidighantam
  • GridChem and ParamChem: Science Gateways for Computational Chemistry (and More) 1. GridChem and ParamChem: Scienc… 0
    00:00/00:00
  • Computational Chemistry Grid ( 2. Computational Chemistry Grid (… 48.581915248581915
    00:00/00:00
  • GridChem Stats 3. GridChem Stats 142.5759092425759
    00:00/00:00
  • ParamChem www.paramchem.org 4. ParamChem www.paramchem.org 311.34467801134468
    00:00/00:00
  • Parameterization Process 5. Parameterization Process 518.48515181848518
    00:00/00:00
  • Molecular Force Field Cyberenvironments Parameter Initialization and optimization workflow 6. Molecular Force Field Cyberenv… 557.82449115782447
    00:00/00:00
  • ParamChem Workflow in Airavata 7. ParamChem Workflow in Airavata 632.63263263263264
    00:00/00:00
  • Workflow steps 1-3 in Dihedral Parametrization 8. Workflow steps 1-3 in Dihedral… 735.36870203536876
    00:00/00:00
  • Steps 3-4 in Dihedral Optimization and Validation 9. Steps 3-4 in Dihedral Optimiza… 777.54421087754429
    00:00/00:00
  • Acknowledgements 10. Acknowledgements 797.43076409743082
    00:00/00:00
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