COMPUTATIONAL PROTEIN DESIGN IN GREEN CHEMISTRY

摘要

The application of computational design of protein is mainly seen in the mutations of its active sites for increasing the reliability of that particular protein. Two essential examples from our groups are the stability improvement of riboflavin synthase and lipase enzyme. Specific mutations were introduced to their active and binding sites. Thus, by running molecular dynamics simulations, it is confirmed that the mutations improve the protein stability significantly. However, as the future of green chemistry is eventually aligned with nanotechnology, the atomic and even the subatomic features of the protein improvement will be put into the discussion. Nanotechnology is nowadays could not separate by the computational procedures. Besides molecular dynamics, finding the binding and active sites, as well as their chemical interactions, are important aspects of the nano-based computational design. In this respect, it could be related that the bioinformatics tools in Green Chemistry should be aligned with nanotechnology to produce finegrained protein design that environmentally friendly.