For the first time after a long period of diversification,
the natural sciences currently reunify in a joint
ambition of unraveling the nature of molecular structures
and their function in complex systems such as the biological
cell - the highest level of emergence in cooperative interactions 
among molecular constituents. In this talk, the interplay of 
geometric structure and biological function will be discussed 
for representative molecular machines. A highly powerful 
methodology that, although still in the beginnings, will finally
allow for a deeper, systematic understanding of micromolecular 
aspects of biological processes is high-performance computing. 
Developments are reviewed and also dicussed in the light of 
generic, intrinsic driving forces of these highly specialized 
and functionalized macromolecules.