QM-MM Metadynamics

Kcat enzymatic has developed a proprietary QM/MM method using Fragment Molecular Orbitals (FMO) that can account for the fundamental studies, deriving the rate-limiting steps, and predicting the possible transitions and transient states of enzyme-substrate reaction. In the active site (less than 3.5Å from the substrate) high-level Coupled-Cluster Wave Function is used while in the rest of the system Density Function Theory (DFT) and Molecular Mechanics forcefields are used to study the dynamics. Our team has developed highly efficient computational methods and economical methods from the computational point of view that allow us to study the effect of each mutation in a time frame that can be utilized at the industrial process level.