ADVANCED REACTIVITY AND MODELLING

Module A: Selectivity and performance are key features of organic reactions occurring in biological environment. The grand challenge of organic chemistry is to tame the reactivity-selectivity principle in artificial media. The fundamental principles of organic reactivity will be addressed with a close look to the enzymatic processes. Students will be guided to unveil the mechanistic details of key transformations by addressing the kinetics and thermodynamic requirements of selected case-studies in both artificial and biological media.
Reactive intermediates in organic chemistry. Carbocations, carbanions, carbenes and radicals. Mechanistic studies. Nucleophilic substitutions SN2, SN1 and SNi. Eliminations E1, E2 and E1cb. Enolates, Enamines, carbon-carbon bond formation. Carboxylic acid derivatives. Electrophilic aromatic substitution. Aromatic compounds. Heterocycles. Principles of photochemistry. Michaelis Menten equation.
Module B
• Structural data analysis and repositories;
• Tools for model building, refinement and homology modeling;
• Tools and resources for drug discovery (molecular docking and molecular dynamics).
Module B aims to teach computational aspects of protein structure determination, validation and analysis. It will cover the background of different structural biology techniques and provide hands-on experience in building a model from X-ray diffraction data. The importance of protein structure to drug discovery will also be illustrated with sessions dedicated to small-molecules and antibodies as drug candidates.