Mechanistic investigations of the nitrogenase enzyme
The nitrogenase reaction mechanism has been examined using several variations of QM/MM (Quantum Mechanical/Molecular Mechanical) methods. All calculations were based on a 1.0Å X-ray crystal structure and were performed with the software ComQum and Turbomole. The investigation consists of three distinct projects. First, redox potentials between different states of the P-cluster and the FeMo clus