Funded by


Subproject C.6

Umbrella Sampling Simulations

What ist the detailed course of a chemical reaction?
Reaction paths on the free-energy surface of the alanine dipeptide.

Knowledge of the detailed mechanism is often essential to optimize chemical reactions. These may require less resources or energy or provide new processes. Unfortunately it is often impossible to observe transition states experimentally, because they only exist for very short time.

By means of molecular dynamics we simulate the movement of each single atom. The free energy is determined with umbrella sampling followed by umbrella integration analysis. These methods allows the investigation of stable states as well as short-lived transition states. We determine reaction paths, which represent the detailed course of a chemical reaction.


Further information about this subproject