Simulations on biologically relevant time scales achieved
Molecular dynamics simulations (MD) have become a ubiquitous tool in modern life sciences. In these simulations, the interactions between atoms and molecules and their resulting spatial movements are iteratively calculated and analyzed. Scientists are currently trying to gain access to biologically relevant length and time scales using this approach in order to describe molecular processes such as protein folding and protein-drug binding, which are crucial for, for example modern drug development. A team led by Dr. Steffen Wolf and Prof. Dr. Gerhard Stock from the Biomolecular Dynamics group at the Institute of Physics of the University of Freiburg has now succeeded in predicting the dynamics of binding and unbinding processes on a time scale of seconds to half a minute in pharmacologically relevant test systems. The results have been presented in the current issue of the journal Nature Communications.