As part of a new venture in the Moitessier research group, recent Ph.D graduate, Josh Pottel, has delved into developing software to guide protein engineering. Computers can be used to simulate the shape and function of a protein or enzyme, but need the correct tools to be able to create accurate models. An initial platform for generating and applying new side-chain (rotamer) libraries has shown promise as the foundation for a biocatalysis prediction software. The findings are developments were recently published in the Journal of Chemical Information and Modeling.
Reference: Joshua Pottel and Nicolas Moitessier* J. Chem. Inf. Model., 2015, 55 (12), 2657–2671DOI: 10.1021/acs.jcim.5b00525