Molecular Mechanics simulations provide accurate information about the atomistic configurations in molecular structures.

This method is based on the demanding calculation of the inter atomic interactions through simple mechanical models. Caused by this procedure the simulation is limited to significantly smaller systems in comparison to the mesoscopic methods. Treatable for example are single proteins of medium size and their dynamical behavior within nano seconds.

Applications of Molecular Mechanics simulations are e.g. the investigation of the adsorption of molecules on solid and liquid surfaces, of biomolecular structures or polymers.