Area C: Mechanisms and Tools

Project C04 – Quantum Chemical Investigations of Epigenetically Related Enzyme Mechanisms

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.