Quantum Chemical Investigations of Epigenetically Related Enzyme Mechanisms (C04)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 325871075

Key focus of the present project is to gain insights into regulatory mechanisms by modified tRNA bases or protein residues using highly efficient linear-scaling quantum-chemical (QM) calculations within a QM/MM (QM/molecular mechanics) framework. Here, our fast QM methods allow not only to describe large parts of, e.g., of an enzyme at the QM level, but also to perform ab-initio molecular dynamics studies. Reaction pathways including free energies will be systematically computed, aided also by our recently developed machine-learning based preselection of suitable starting structures. Overall, this general scheme is expected to provide reliable results for describing enzymatic reactions.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1309: Chemical Biology of Epigenetic Modifications
• Applicant Institution: Ludwig-Maximilians-Universität München
• Project Head: Professor Dr. Christian Ochsenfeld