Targeted Approach

Whether it is activity, specificity or overall reaction kinetics, the “real” reaction is hidden from the naked eye. Our approach to reveal these barriers, and remove them to achieve a targeted end- point resulting in an engineered enzyme, is possible with advanced algorithms combined with QM and MD simulations to analyse changes not only at the active site, but across the structure of the enzyme. Changes in the stable form can be predicted using QM/MM protocol to delineate the conformational distortions in the active site to attain the desired outcome.