Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydrogenase Example -- Theoretical Bioinorganic Spectroscopy -- First-Principles Approach to Vibrational Spectroscopy of Biomolecules -- Car–Parrinello Molecular Dynamics Simulations and Biological Systems -- QM/MM Methods for Biological Systems -- Transition Path Sampling Simulations of Biological Systems -- PcrA Helicase, a Molecular Motor Studied from the Electronic to the Functional Level.