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5 Complex Reactive Applications: A Forward Look to Open Science
5.4 Toward an Open Molecular Science
5.4.1 A Research Infrastructure for Open Molecular Science
Although chemistry is one of the oldest research European communities and its
research discoveries have a high impact on the evolution of other disciplines like
biology, medicine, materials, aerothermodynamics, etc., it has not a significant representation within the organized GC, grid computing, and DCI, distributed compute
infrastructure, initiatives and no share of the Horizon 2020 funding for projects and
research infrastructures (RI). For this reason, it is important to discuss in this last
section of the book which of the strategic lines of the present evolution of compute
technologies offers a future to chemical process studies. In particular we shall discuss here the roadmap for establishing an open molecular science RI by analyzing in
details the contents of SUMO CHEM the most recent proposal submitted for European funding by the molecular science community.
6 As apparent from both the text of
the proposal and the COMPCHEM VO and CMMST VRC reports within the activities already carried out during the EGEE and EGI-Inspire projects, a central target of
the molecular science community is the establishment of a European RI pioneering
a new way of collaborating between computational and experimental chemists by
creating a seamless open environment for joint research, data production and reuse
including its transfer in innovation and societal utilization. Such openness is built
on the understanding of methods and applications relevant to the activities of the
members of the molecular science community. The molecular science community
uses data in order to exploit the considerable potential of available research facilities
and e-infrastructure to jointly run sophisticated experiments and simulations target6 SUMO-CHEM: “Supporting Research in computational and experimental chemistry via Research
Infrastructure” submitted to the Horizon 2020 framework call H2020-INFRAIA-2016-2017 (Integrating and opening research infrastructures of European interest) by Gabor Terstyanszky. Topic:
INFRAIA-02-2017 Type of action: RIA (Research and Innovation action,) Proposal number:
731010-1. Published on the NEWS issue of the e-magazine VIRT&L-COMM of Sept. 2016 http://
www.hpc.unipg.it/ojs/index.php/virtlcomm/issue/view/17. As from its abstract of the submitted
proposal, SUMO-CHEM is an open molecular science initiative that “will integrate research facilities and infrastructures with computing and data resources into the SUMO-CHEM RI to enable joint
research involving computational and experimental chemistry and other research communities. This
RI will have an open architecture to allow its extension with further research facilities and resources
to be used by the chemistry and other communities. The SUMO-CHEM RI will allow researchers
and developers to run industrial simulations and scientific experiments using European, regional
and national research facilities and e-infrastructure resources through an intuitive and seamless
virtual access considering different levels of their expertise and skills. The major innovation of the
project will be in management of scientific data covering the whole life cycle of data using metadata,
ontologies, and provenance based on advanced data and computing services. SUMO-CHEM will
enable and support multidisciplinary research in cooperation with ESFRI and other major research
initiatives to address climate and energy societal challenges.”
Although positively evaluated for the idea of connecting experimental and computational chemistry communities and infrastructures, for its capacity to go beyond the state of the art for the proper
selection of use-cases and for its multidisciplinarity and development of networking activities, the
proposal was not funded.
5 Complex Reactive Applications: A Forward Look to Open Science
5.4 Toward an Open Molecular Science
5.4.1 A Research Infrastructure for Open Molecular Science
Although chemistry is one of the oldest research European communities and its
research discoveries have a high impact on the evolution of other disciplines like
biology, medicine, materials, aerothermodynamics, etc., it has not a significant representation within the organized GC, grid computing, and DCI, distributed compute
infrastructure, initiatives and no share of the Horizon 2020 funding for projects and
research infrastructures (RI). For this reason, it is important to discuss in this last
section of the book which of the strategic lines of the present evolution of compute
technologies offers a future to chemical process studies. In particular we shall discuss here the roadmap for establishing an open molecular science RI by analyzing in
details the contents of SUMO CHEM the most recent proposal submitted for European funding by the molecular science community.
6 As apparent from both the text of
the proposal and the COMPCHEM VO and CMMST VRC reports within the activities already carried out during the EGEE and EGI-Inspire projects, a central target of
the molecular science community is the establishment of a European RI pioneering
a new way of collaborating between computational and experimental chemists by
creating a seamless open environment for joint research, data production and reuse
including its transfer in innovation and societal utilization. Such openness is built
on the understanding of methods and applications relevant to the activities of the
members of the molecular science community. The molecular science community
uses data in order to exploit the considerable potential of available research facilities
and e-infrastructure to jointly run sophisticated experiments and simulations target6 SUMO-CHEM: “Supporting Research in computational and experimental chemistry via Research
Infrastructure” submitted to the Horizon 2020 framework call H2020-INFRAIA-2016-2017 (Integrating and opening research infrastructures of European interest) by Gabor Terstyanszky. Topic:
INFRAIA-02-2017 Type of action: RIA (Research and Innovation action,) Proposal number:
731010-1. Published on the NEWS issue of the e-magazine VIRT&L-COMM of Sept. 2016 http://
www.hpc.unipg.it/ojs/index.php/virtlcomm/issue/view/17. As from its abstract of the submitted
proposal, SUMO-CHEM is an open molecular science initiative that “will integrate research facilities and infrastructures with computing and data resources into the SUMO-CHEM RI to enable joint
research involving computational and experimental chemistry and other research communities. This
RI will have an open architecture to allow its extension with further research facilities and resources
to be used by the chemistry and other communities. The SUMO-CHEM RI will allow researchers
and developers to run industrial simulations and scientific experiments using European, regional
and national research facilities and e-infrastructure resources through an intuitive and seamless
virtual access considering different levels of their expertise and skills. The major innovation of the
project will be in management of scientific data covering the whole life cycle of data using metadata,
ontologies, and provenance based on advanced data and computing services. SUMO-CHEM will
enable and support multidisciplinary research in cooperation with ESFRI and other major research
initiatives to address climate and energy societal challenges.”
Although positively evaluated for the idea of connecting experimental and computational chemistry communities and infrastructures, for its capacity to go beyond the state of the art for the proper
selection of use-cases and for its multidisciplinarity and development of networking activities, the
proposal was not funded.