Improving thermostability and catalytic activity of lipases through computation modellingSupervisors Dr N Fernandez-Fuentes and Dr David Bryant

This project is in the rapidly growing field of biorefining and computer aided enzyme design. It is funded by HPC Wales / Fujitsu, and involves a collaboration between the University of Aberystwyth and Biocatalyst Ltd (industrial partner). The overall goal is the development of an in silico approach to guide and assist the design of lipases to make them more efficient in industrial processes and to ultimately design de novo functionality.

Using the new £20 million HPC Wales computing infrastructure, the student will implement a range of workflows for the analysis of protein structures and sequences, performing phylogenetic analysis, developing structural models and designs. The student will investigate the link between taxonomically different lipases and their function and how to improve catalytic and stability. Understanding the effect of protein changes on function will allow the development of ‘designed’ lipases made to function optimally for a given process. A relatively large number of such designs will be optimized by the student and made available to the biorefining community via an online database. A small number of designs will be experimentally validated by the student in conjunction with scientists from the University of Aberystwyth and Biocatalyst Ltd.

The University of Aberystwyth has a strong existing research program in biorefining, and it leads the BEACON project (http:// www.beaconwales.org/), which works closely with Welsh businesses to develop new ways of converting grasses into pharmaceuticals and fuels. This project offers unique opportunities for a young researcher to gain highly desirable scientific skills in the areas of high performance computing, enzyme design, and biorefining. It has a broad, cross-disciplinary mission, an emphasis on outputs and outcomes, direct relevance to industry, and an integrated research agenda.