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. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences physical sciences classical mechanics statistical mechanics
- natural sciences chemical sciences
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP7-PEOPLE-2009-IEF
See other projects for this call
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
4 DUBLIN
Ireland
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.