InSilicoLab – Managing Complexity of Chemistry Computations

  • Joanna Kocot
  • Tomasz Szepieniec
  • Daniel Harężlak
  • Klemens Noga
  • Mariusz Sterzel
Part of the Lecture Notes in Computer Science book series (LNCS, volume 7136)


InSilicoLab is an application portal designed to support in silico experiments by easily running computational software on Grids. Unlike manual job submission or grid portals, InSilicoLab enables its users to run complex computations without technical knowledge of how to operate the grid resources. Instead, the users may focus only on the information and activities relevant to their research. This paper is a result of a feasibility study of applying the InSilicoLab concept to the domain of computational chemistry. It, therefore, includes a study of chemistry computations and their realisation in InSilicoLab, as well as a description of the generic architecture of the environment.


in silico experiment computational chemistry PSE computional resources e-science 


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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Joanna Kocot
    • 1
  • Tomasz Szepieniec
    • 1
  • Daniel Harężlak
    • 1
  • Klemens Noga
    • 1
  • Mariusz Sterzel
    • 1
  1. 1.ACC Cyfronet AGHAGH University of Science and TechnologyKrakówPoland

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