Development of novel computational tools for the prediction of protein structures, functions and interactions from amino acid sequences. See: Bioinformatics Web Servers Prediction and experimental verification of the effects of mutations on protein folding and function Application of computational methods for understanding the molecular mechanisms of cardiovascular function and disease Development of algorithms for the evaluation of the quality of 3D models of proteins and setting data standards for theoretical model validation High performance computing for the large scale structure and functional annotation of the proteomes of organisms relevant to food security Participation in the biennial experiments for the Critical Assessment of Techniques for Protein Structure Prediction (CASP)

Roche, D. B. and McGuffin, L. J. (2016) Toolbox for protein structure prediction. In: Sanchez-Diaz, A. and Perez, P. (eds.) Yeast Cytokinesis. Methods in Molecular Biology, 1369. Springer, pp. 363-377. ISBN 9781493931453 doi: 10.1007/978-1-4939-3145-3_23 Roche, D. B. and McGuffin, L. J. (2016) In silico identification and characterization of protein-ligand binding sites. In: Computational design of ligand binding proteins. Methods in Molecular Biology, 1414. Springer, pp. 1-21. ISBN 9781493935673 doi: 10.1007/978-1-4939-3569-7_1 Ucarlı, C., McGuffin, L., Caputlu, S., Aravena, A. and Gurel, F. (2016) Genetic diversity at the Dhn3 locus in Turkish Hordeum spontaneum populations with comparative structural analyses. Scientific Reports, 6. 20966. ISSN 2045-2322 doi: 10.1038/srep20966 Roche, D. B., Brackenridge, D. A. and McGuffin, L. J. (2015) Proteins and their interacting partners: an introduction to protein–ligand binding site prediction methods. International Journal of Molecular Sciences, 16 (12). pp. 29829-29842. ISSN 1422-0067 doi: 10.3390/ijms161226202 Wright, B., Watson, K. A., McGuffin, L. J., Lovegrove, J. and Gibbins, J. M. (2015) GRID and docking analyses reveal a molecular basis for flavonoid inhibition of src-family kinase activity. Journal of Nutritional Biochemistry, 26 (11). pp. 1156-1165. ISSN 0955-2863 doi: 10.1016/j.jnutbio.2015.05.004 Atkins, J. D., Boateng, S. Y., Sorensen, T. and McGuffin, L. J. (2015) Disorder prediction methods, their applicability to different protein targets and their usefulness for guiding experimental studies. International Journal of Molecular Sciences, 16 (8). pp. 19040-19054. ISSN 1422-0067 doi: 10.3390/ijms160819040