Research objectives and content
Tryptophan is a fluorescent aminoacid used as an internal probe to get structural and dynamical information about proteins. When embedded in an enzymatic structure, the presence of other aminoacids creates an environment which annihilates the fluorescence. The aim of this project is to develop a molecular model to improve our understanding of these effects and the elucidation of protein structure through tryptophan fluorescence studies. The photophysics of tryptophan and its analogue indole will be studied computationally to assess the physical processes which control the fluorescence quenching by radiationless decay (conical intersections), including the influence of the polarity and acidity of the medium as well as molecular quenching by energy transfer. Highly advanced computational methods (CASSCF, MMVB) partly developed at the KCL Quantum Chemistry Group will be used.
Training content (objective, benefit and expected impact)
This project will allow me to learn the use and practical application of highly advanced computational methods working with Prof. Robb, who has participated in the development and improvement of computational chemistry programs.
Links with industry / industrial relevance (22)
Enzymes are applied in industry as catalysts in synthetic chemistry and in protein engineering, and as biologically active components of washing powders. The results of this project will improve the protein structure elucidation and provide new possibilities for these applications.