Speaker
Alessandro Constantini
Description
"To progress towards a Virtual Research Community (VRC) of Molecular Science (MS) we are designing a roadmap for gathering together the members of the COMPCHEM, GAUSSIAN and MoSGrid Virtual Organizations (VO)s as well as other individuals and user clusters. The users involved mainly belong to the following MS areas:
electronic structure, dynamics and statistics,
Materials by in silico design and structure-property relationships,
Molecular virtual reality and ab initio Simulations,
Learning object repositories, training and dissemination.
To this end emphasis is being given to the grid porting of popular packages, to the development of tools and frameworks facilitating the use of the grid, to the design and the implementation of gateways and workflows with the intention of fostering the forming of a cooperative environment for MS scientists. For the same purpose de facto standards for electronic structure and quantum dynamics are being adopted and improved. This has the twofold motivation of pushing to much higher level the complexity of the accurate and realistic multiscale applications affordable by the members of the community and of fostering a Service oriented approach and economy in MS research and innovation. Typical applications belonging to this endeavour are the modelling of renewable energy technologies, the atmospheric secondary pollutants production, the labelling of new families of chemicals and to the assemblage of MS virtual campus learning objects.
A difficulty in assembling the mentioned VRC is the inadequate structuring of the MS community. To better find a viable solution to this problem we are trying:
- designing and developing new tools for evaluating the quality of the work done by the members of the partner organizations
- basing on the mentioned tools a grid economy rewarding proactive behaviours in the members of the partner organizations
- establishing connections with user clusters developing an maintaining innovative MS packages, databases of chemical relevance and educational & training services
- fostering the adoption of middleware solution combining high performance with high throughput computing
"
