In Silico enzyme engineering – The importance of fast and accurate algorithms
September 15-19, 2019
Computer simulations are already widely used to rationally engineer new enzymes with improved properties. But if we can accurately screen millions of enzyme variants in a computer, then we can move into a new generation of in silico enzyme evolution. At ZYMVOL we are to be able to produce, model and rank protein-substrate interactions (including full protein dynamics) for over 50.000 enzyme variants per day. We have accelerated physics-based simulations, and combined experimental data with quantum approaches to develop a highly predictive computational platform. Our ZYMEVOLVER software can effectively reduce experimental validation to a few hundred variants and enzyme optimization campaigns to less than 6 months.
We will illustrate how we are creating custom-made enzymes for industrial applications.
Maria F. Lucas and Emanuele Monza, "In Silico enzyme engineering – The importance of fast and accurate algorithms" in "Enzyme Engineering XXV", Huimin Zhao, University of Illinois at Urbana-Champaign, USA John Wong, Pfizer, USA Eds, ECI Symposium Series, (2019). https://dc.engconfintl.org/enzyme_xxv/125