Molecular Mechanics

For the computer aided calculation of structures and energies of organic molecules there are two principal possibilities: Quantum mechanics and empirical force field calculations. While the advent of large and fast computer systems has driven quantum mechanics to become operational also for larger molecules, the handling of biomolecules still is the main domain of empirical force field methods. Besides the parametrization of these programs for less common groups, we focus on applications in the field of structures of minimal energy and of molecular interactions (receptor mapping).