CORDIS Project
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This project investigates the deprotonation mechanisms of organic molecules in various solvents using advanced simulation techniques. By employing methods like Temperature Accelerated Molecular Dynamics and the String Method, it aims to understand reaction rates and mechanisms in realistic conditions.
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 o…
UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN
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