The 2019 conference of the Computational and Theoretical Chemistry
During the 7th EuCheMS Chemistry Congress, the Division of Computational and Theoretical Chemistry (DCTC) of the European Chemical Society held the Symposium “Methods of computational chemistry: challenges and new developments”. Its Board planned to hold its European Conference on Computational and Theoretical Chemistry (EUCO-CTC 2019) from 1-5 September 2019 DCTC in Perugia, Italy. The Board also agreed to qualify EUCO-CTC 2019 as a clear Open Molecular Science Cloud (OMSC) event and involve the US Molecular Sciences Software Institute (MolSSI).
The OMSC connotation of 12th EUCO-CTC 2019 is evident from the list of invited lectures spanning from:
- Basic CTC scientific themes: Szalay, S. Evangelisti and R. Sayos (2 September),
- Computationally intensive applications: Klopper, G. Cruciani and C. Cappelli (3 September),
- OMSC-oriented subjects: G.A. Smith, J.-P. Piquemal, F. Ruggieri and P.A. Fernandes (4-5 September).
Additional OMSC activities of EUCO-CTC 2019 that run in parallel during the workshop were:
- Theoretical Chemistry and Computational Modelling (TCCM) Erasmus mundus Master students illustrating and discussing with the audience their thesis work: Alcamì (3 September).
- Participants’ training on the cloud to search, download, modify and re-use Learning Objects from the G-Lorep repository, to define the Echemtest® takers, to set the needed Self Evaluation Sessions (SESs) at the Test Centres and to work out the final evaluation and/or dissemination outcomes: Tasso, O. Gervasi and S. Tortorella (3 September).
- Participants’ training to use VHERLA, the cloud image of the University of Perugia infrastructure allocated as a virtual data centre on the GARR national cloud, and running OMSC applications: Vitillaro, E. Mosconi (5 September).
On 5-6 September, the final presentations were held at the Accademia delle Scienze in Rome with participation by V. Aquilanti, F. Ruggieri, A. Laganà, D.G.A. Smith, J.-P. Piquemal, E. Blurock, C. Bo, A. Lombardi, N. Faginas Lago, Z. Cournia, A.M. Paci, S. Rampino, P. Szalay, V.W.D. Cruzeiro, G. Jones, J. Maat, S. Seritan. The EUCO-CTC 2019 was wrapped up with discussions on the production, validation and re-use of chemical data on the cloud, their articulation in electronic structure and equilibrium molecular configurations, reactive and non-reactive dynamics, design of bioactive molecules, management of distributed repositories and dissemination, publication, evaluation and validation of molecular knowledge within the MOSEX (Molecular Open Science Enabled Cloud Services) project.
CNR SCITEC – UOS, Perugia and University of Perugia, Italy
2019 conference of the Computational and Theoretical Chemistry ©Antonio Laganà