EVOCAT, PDC2022-133950-I00


EVOCAT, PDC2022-133950-I00
Evolución computacional de nuevos (bio)catalizadores
Total: 143,750€. Period: 2022-2024

  • RESEARCH YEAR 2022-2024
  • Funding 143,750€


Catalysts are capable of decreasing the activation barriers of reactions, making them possible at lower temperatures and/or pressures. Much fundamental and applied research is done to understand the mechanism of action of catalysts and propose modifications to improve their efficiency. The pursue of more potent and active catalysts towards desired reactions is of utmost importance for reducing the costs of large-scale production of many chemicals and for making the processes more environmentally-friendly. Among all known catalysts, enzymes are very efficient as they are capable of accelerating the chemical reactions by as many as seventeen orders of magnitude. They achieve such impressive rate accelerations by decreasing the activation barriers of reactions, making them possible at lower temperaturas and pressures. Apart from their high efficiency, enzymes are specific and selective, and operate under mild biological conditions. These features make enzyme-catalysed processes an attractive alternative to traditional catalysis for chemical manufacturing. Still the application of enzymes in industry is quite limited, as most industrial processes lack a natural enzyme able to perform the desired transformations, to accommodate the non-natural substrate(s) of interest, and/or their low stability in non-optimal conditions. In some other cases, the application of a non-enzymatic yet highly active catalyst is desired, but unfortunately current catalyst design efforts mostly rely on experimental trial-and-error attempts, which limits the process. Rational approaches hold the promise of providing a comprehensive understanding of the relationship between changes in the (bio)catalyst and its impact into activity, yet none of the existing computational approaches is able to generate highly proficient catalysts rivalling natural enzymatic ones and those generated with laboratory DE. This limitation applies to the design of both enzymatic and non-enzymatic based catalysts. The main objective of this EVOCAT project is the development and commercial exploitation of a computational pipeline for the design of new (bio)catalysts for their application in industrial processes.