Investigation of Environmental Effects on Iron-Sulfur Clusters through Linear-Response Density Matrix Embedding Theory

• Applicant: Dr. Johannes Tölle
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2021 to 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 495279997

This project aims at investigating the influence of the (protein) environment on the electronic structure of iron-sulfur clusters. This includes analyzing the interplay of different excited states.In order to realize this, density matrix embedding theory is used and extended to excited states using linear-response theory. Based on this new method, the technical parameters (fragmentation, convergence strategy, etc.) for describing iron-sulfur clusters in complex biological environments are determined. In the last step, the new methodology is applied to realistic model systems. The structures are obtained starting from the crystal structure via careful optimization and divided into quantum mechanical and molecular mechanical regions.

• DFG Programme: WBP Fellowship
• International Connection: USA
• Host: Professor Dr. Garnet K. Chan