SIMDEPRO

Deprotonation of organic molecules in solution by ab-initio MD and rare events simulation techniques

Coordinatore	UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN    more  Organization address address: BELFIELD city: DUBLIN postcode: 4 contact info Titolo: Mr. Nome: Donal Cognome: Doolan Email: send email Telefono: +353 1 716 1656 Fax: +353 1 716 1216
Nazionalità Coordinatore	Ireland [IE]
Totale costo	187˙330 €
EC contributo	187˙330 €
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-2009-IEF
Funding Scheme	MC-IEF
Anno di inizio	2011
Periodo (anno-mese-giorno)	2011-05-01   -   2012-10-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN  Organization address address: BELFIELD city: DUBLIN postcode: 4 contact info Titolo: Mr. Nome: Donal Cognome: Doolan Email: send email Telefono: +353 1 716 1656 Fax: +353 1 716 1216	IE (DUBLIN)	coordinator	187˙330.30

Mappa

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 Obiettivo del progetto (Objective)

'Deprotonation of organic molecules are key processes involved in the rate limiting step of many chemical and biological processes. Their reaction mechanism depends on several factors such as the nature of the acid functional group (carboxyl, hydroxyl, etc.), the substituents of the molecule, and the type of solvent. However, despite their importance, the mechanism of these processes remain not well understood.

In this project we shall study the mechanism of deprotonation of different classes of organic molecules in different solvents by ab-initio simulations, elucidating also the role of the solvent and molecular substituents. Standard atomistic simulations techniques, such as molecular dynamics (MD), cannot be used for simulating these processes by brute-force because of the time scale involved: deprotonation is a rare event. This problem will be overcame using modern 'sampling' techniques, such as Temperature Accelerated Molecular Dynamics, the String Method, and Milestoning, adapting them to the study of deprotonation process and, more generally, to chemical reactions. These techniques allow to compute the reaction rate, characterize its mechanism(s), and calculate its free energy along the reaction path (i.e. free energy barrier) of chemical reactions in realistic conditions (i.e. in solution).

The present project will require expertise in both electronic structure calculations in condensed phase, of which the proposer is an expert, and statistical mechanics in which the scientist in charge (Prof. Ciccotti) is a well-known expert. This will allow the proposer to complement his competences by learning about modern concepts and simulation methods in the statistical mechanics theory of reactive events.'

Introduzione (Teaser)

Even the most powerful supercomputers have been unable to simulate the dissociation of weak acids. This chemical reaction is important for a number of biological and environmental sciences, prompting scientists to develop a new line of thinking to overcome present limitations.