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

Project Information

SIMDEPRO

Grant agreement ID: 255406

Project closed

Start date 1 May 2011

End date 31 October 2012

Funded under

• Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Total cost € 187 330,30

EU contribution € 187 330,30

Coordinated by

UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN
Ireland

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.

Fields of science (EuroSciVoc)

CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.

• natural sciences › physical sciences › classical mechanics › statistical mechanics
• natural sciences › chemical sciences

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Programme(s)

• FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Topic(s)

• FP7-PEOPLE-2009-IEF - Marie Curie Action: "Intra-European Fellowships for Career Development"

Call for proposal

FP7-PEOPLE-2009-IEF
See other projects for this call

Funding Scheme

MC-IEF - Intra-European Fellowships (IEF)

Coordinator

UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN

• EU contribution: € 187 330,30
• Address: BELFIELD ; 4 Dublin ; Ireland
• Region: Ireland › Eastern and Midland › Dublin
• Activity type: Higher or Secondary Education Establishments
• Administrative Contact: Donal Doolan (Mr.)
• Total cost: No data