“Investigating how enzymes, nature’s highly efficient catalysts, utilize electric fields to control chemical reactions rapidly, selectively, and under mild conditions was our goal”, explains project spokesperson Ricardo Mata from the University of Göttingen. While chemical synthetic processes often require extreme temperatures or pressures, enzymes work efficiently and sustainably in aqueous solutions at body temperature. The long-term goal of the project is to gain deep insights into enzyme-catalyzed reactions, supporting future developments in chemistry, materials science, and medicine.
Combined experimental and theoretical approaches
By combining cutting-edge X-ray crystallography with advanced quantum-chemical models, the team seeks to bridge Structure Biology and Quantum Physics. Ricardo Mata and his colleague Marti Gimferrer at the University of Göttingen will develop new quantum-chemical models to describe electronic structures and properties. Meanwhile, Anna Krawczuk from the University of Göttingen, Ashwin Chari at the MPI, and Arwen Pearson from the University of Hamburg, are bringing state-of-the-art X-ray crystallography and time-resolved structural methods to the table.
Experimental and theoretical approaches are tightly coupled to map the role of local electric fields in enzymes precisely and visualize their function during reactions. “Through a novel combination of X-ray crystallography and quantum-chemical simulations, we aim to uncover how enzymes modulate the electronic structure of individual molecules”, explains Mata.
Impulses for biotechnology and drug development
A central component is a new model for describing atomic charges. This, combined with high-resolution enzyme structures, will be used to characterize catalytically relevant states and the fine-tuned movements of electrons and protons. Furthermore, time-resolved experiments aim to capture the dynamics during the reaction progression. “By selectively using electric fields, enzymes could lead to new biocatalysts for sustainable chemistry or accelerate drug development”, notes Max Planck researcher Chari.
