Abstract
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. © 2012 Springer-Verlag Berlin Heidelberg.
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Kocot, J., Szepieniec, T., Harȩzlak, D., Noga, K., & Sterzel, M. (2012). InSilicoLab - Managing complexity of chemistry computations. Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 7136 LNCS, 265–275. https://doi.org/10.1007/978-3-642-28267-6_21
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