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Molecular Mechanisms and Chemical Reactivity
Investigating how molecular structure controls chemical reactivity, selectivity and biological function through quantum chemistry, molecular modelling and mechanistic reasoning.
DFTReaction mechanismsSelectivityQuantum chemistry
Overview
A case study in using quantum chemistry and mechanistic reasoning to explain reactivity, selectivity and the link between chemical principles and biological function.
Scientific question
How does molecular structure control chemical reactivity and selectivity, and what does that reveal about biological function?
Why it matters
Understanding mechanisms helps explain reactivity, improve molecular design and connect chemical principles with biological systems.
Approach
Quantum chemical calculations, transition-state analysis, structure-reactivity relationships, reaction-pathway modelling and mechanistic interpretation.
Relevance to biotech/pharma
Mechanistic insight underpins rational molecular design, catalyst development and the interpretation of enzyme function relevant to biotech and pharma.
Selected outputs / publications
Selected publications address nucleophilic substitution, amide bond cleavage, fructose/tagatose dehydration, ether decomposition and chemical reactivity.