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Reaction Modeling and Prediction of Reaction Thermodynamics & Kinetics

Workshop, 13.30-17.00, 3 July 2006, Chemistry Research Laboratory, Oxford University

Workshop is a part of Latest Advances in Drug Discovery Design & Planning Methods conference (http://echeminfo.colayer.net/COMTY_training).

Workshop Instructor: David Gallagher CAChe, BioSciences Group, Fujitsu

This hands-on workshop is designed primarily for experimental chemists who want to use computer-aided chemistry help guide and design their experimental work. The focus will be on modelling reactions on the computer, then analysing and interpreting results rather than the underlying theory. Both the qualitative and quantitative aspects of reaction modelling will be covered, from visualization of reaction paths to estimation of free energies of reactions. Visualization of a reaction path can provide a qualitative understanding of, for example, how a particular catalyst modifies the reaction, potentially enabling the design of better catalysts.

Graphical visualization of the various energy terms controlling the transition state (sterics, frontier orbitals, electrostatics) can provide new insights that may lead to improved yields. The student will be guided through a series of exercises to qualitatively estimate regioselectivity, visualize sterics, frontier molecular orbitals, Fukui indices, and electrostatics of a transition state, and plot and animate complete reaction paths. Quantitative estimation of thermodynamic and kinetic properties enable the prediction of relative reaction rates of competing reactions, ratios of products, and the effects of reaction conditions and catalysts, etc. The student will create models of some example reactions, then calculate their free energies and activation energies.

To learn more: http://echeminfo.colayer.net/COMTY_gallagherdoxford?1uud