COMPUTEDRUG

Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes

Coordinatore	UNIVERSITAT DE GIRONA    more  Organization address address: PLACA SANT DOMENEC 9 EDIFICI LES ALIGUES city: GIRONA postcode: 17071 contact info Titolo: Mrs. Nome: Adriana Cognome: Grosu Email: send email Telefono: 34972419531
Nazionalità Coordinatore	Spain [ES]
Totale costo	100˙000 €
EC contributo	100˙000 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2011-CIG
Funding Scheme	MC-CIG
Anno di inizio	2011
Periodo (anno-mese-giorno)	2011-08-01   -   2015-07-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	UNIVERSITAT DE GIRONA  Organization address address: PLACA SANT DOMENEC 9 EDIFICI LES ALIGUES city: GIRONA postcode: 17071 contact info Titolo: Mrs. Nome: Adriana Cognome: Grosu Email: send email Telefono: 34972419531	ES (GIRONA)	coordinator	82˙916.66
2	Nome Ente NON disponibile  Organization address address: CALLE PIC DE PEGUERA 15 city: Girona postcode: 17004 contact info Titolo: Dr. Nome: Jaume Cognome: Alemany Email: send email Telefono: +34 972 183 380 Fax: +34 972 183 248	ES (Girona)	participant	17˙083.34

Mappa

 Word cloud

Esplora la "nuvola delle parole (Word Cloud) per avere un'idea di massima del progetto.

 Obiettivo del progetto (Objective)

'The computational calculations nowadays do not act as a support element for supporting experimental results. Now we have taken more ambitious roles, going forward and saving time and money to the experimental sector. Thus we will tackle existing unexplained effects in olefin metathesis, including no stability, no or low activity, deactivation of the catalysts. By means of DFT, the design of more active catalysts will render the method of wider use as a tool for molecular assembly, rendering syntheses simpler and faster by reducing the number of required reactions to obtain the desired molecule, thus a reduction of the amount of waste produced too. The science outlined impacts the pharmaceutical world in numerous ways. Several quantum mechanics studies have been performed to rationalize the mechanism of olefin metathesis promoted by Ru-based catalysts. However, with the single exceptions of an old study on an oversimplified system, and 2-3 projects, all the computational results published to date have been obtained with static techniques. The dynamic studies are able to escape from the limits of our understanding of this important reaction. Half of the project is focused on an ab initio molecular dynamics simulation of Ru-catalyzed olefin metathesis. Taking advantage of the state-of-the-art ab initio molecular dynamics simulation CP2K package the dynamic characterization of the metathesis reaction pathway from reactants to products will be investigated. Free energy surfaces connecting the reactants to the Ru-metallacyclobutane key intermediate and finally to the products will be reconstructed from the simulations. Furthermore, simulations will be also performed to clarify the isomerization pathways that connect different reaction pathways corresponding to different geometric isomers of the catalyst, and usually labeled as side and bottom reaction pathways. From molecular dynamics, metadynamics and transition path sampling will be the chosen tools.'