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In-Depth Information
The European Chemomentum project developed a collaborative environ-
ment based on the UNICORE grid middleware technology to support a
wide range of applications in the area of natural and life sciences [
22
]. Among
other applications, the project targeted the AutoDock docking software.
The Chemomentum environment also supports the creation and execution
of workflows on UNICORE resources.
10.8 Conclusions
As we showed in the section on related research, other AutoDock solutions
are tailored to the specific grid or cloud environment. The advantage of our
solution comes from its flexibility. First, it is easy to generate various AutoDock
gateway workflows for different types of users having different IT expertise
and different biological simulation targets. Second, these workflows can be
easily reconfigured to run in various DCIs, including clusters, supercomput-
ers, grids, DGs and clouds. In the current chapter, we showed the case when
the workflows running originally on DGs were migrated into cloud resources.
Even in the cloud environment, it is extremely easy to reconfigure the work-
flows to run them in various clouds, such as Amazon, IBM, OpenNebula,
and OpenStack, due to the integration of WS-PGRADE/gUSE with CBP. This
flexibility, of course, can be applied for workflows developed in other fields of
science, making the WS-PGRADE/gUSE gateway technology widely usable
in many different areas of science and commercial activities as demonstrated
by the various science gateways developed in the EU FP7 project SCI-BUS.
Acknowledgment
The research leading to these results has been supported by the European
Commission's Seventh Framework Programme (FP7/2007-2013) under grant
agreements 283481 (SCI-BUS) and 312579 (ER-Flow).
References
1. Morris, G. M., D. S. Goodsell, et al. Automated docking using a Lamarckian
genetic algorithm and an empirical binding free energy function.
Journal of
Computational Chemistry
19(14): 1639-1662, 1998.
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