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Deprotonation of organic molecules in solution by ab initio MD and rare events s...

Deprotonation of organic molecules in solution by ab initio MD and rare events simulation techniques 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... ver más

31/10/2012

NUID UCD

187K€

Presupuesto del proyecto: 187K€

Líder del proyecto

UNIVERSITY COLLEGE DUBLIN NATIONAL UNIVERSITY... No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Financiación concedida El organismo FP7 notifico la concesión del proyecto el día 2012-10-31 No tenemos la información de la convocatoria

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Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

1 Participantes

NUID UCD

0.00€ | Lider

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Líder del proyecto

UNIVERSITY COLLEGE DUBLIN NATIONAL UNIVERSITY... No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 187K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto 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.

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