Computer Simulation Renders Transient Chemical Structures Visible

Chemists at the University of Basel have succeeded in using computer simulations to elucidate transient structures in proteins. In the journal Angewandte Chemie, the researchers set out how computer simulations of details at the atomic level can be used to understand proteins? modes of action. Using computational chemistry, it is possible to characterize the motion of individual atoms of a molecule. Today, the latest simulation techniques allow scientists to quantitatively describe the dynamics of molecules and systems containing hundreds of thousands of atoms. These techniques are important, above all, for characterizing molecular states that are difficult to observe directly in experiments due to their short lifetime. Here, computer simulations are a source of valuable complementary insight. Structure of the protein myoglobin (silver) with the embedded active site (in color).