Area C: Mechanisms and Tools

Project C04 – Quantum Chemical Investigations of Epigenetically Related Enzyme Mechanisms

Using newly developed, linear-scaling quantum-chemical computational methods we aim to unravel epigenetically relevant enzyme mechanisms. Up to 500-1000 atoms will be described quantum mechanically, while remaining influences on the active site by the surrounding will be described by molecular mechanics. A special focus will be on the description of the reaction mechanisms of the histone deacetylase SIRT2 and the cyclase TcdA. Further links to experimental groups within the SFB will be established based on calculating NMR shifts for a variety of biomolecular systems.