SOURCE-LINKED INTELLIGENCE

Fast yet accurate routine rational design of novel enzymes

CORDIS · observation · Publication date unknown

. The goal of this project is to develop a fast yet accurate computational enzyme design approach for allowing the routine design of highly efficient enzymes. FASTEN combines computational chemistry, deep learning, graph theory, and computational geometry for controlling the complexity of enzyme catalysis in a new computational protocol that will capture the chemical steps and conformational changes that take place along the catalytic itinerary. Active site and distal activity-enhancing mutations are predicted based on correlation and co-evolutionary-based guidelines, and the catalytic potential of the new designs is estimated by means of geometry-based oracles. This new computational approach will be validated with the design of enzymes presenting complex conformational dynamics and multi-step mechanisms. The experimental evaluation of many of the designs will finally reveal the potential of this new approach for the fast routinely design of industrially-relevant enzymes. FASTEN has the potential of making the routine design of enzymes possible, thus improving our current lives and

Read original source ↗ Open in workspace

recordType

award

status

SIGNED

region

EU

value

1996250

unit

EUR