Computer simulations with pharmacological interest
In this image by Ignasi Buch, from the Computational Biochemistry and Biophysics Laboratory of the GRIB (IMIM/UPF), we can see a simulation of the union of a drug with its target. The small hexagonal molecule represents the benzamidine drug, an inhibitor of tripsine, which is represented by the 3D grey molecule.
Tripsine is an enzyme which cuts proteins. Its binding to benzamidine makes it impossible for it to connect to other proteins that it should cut. This dynamic simulation of the inhibition shows how benzamidine first interacts with several regions of tripsine which help the drug to find its final binding site. Understanding the path that benzamidine follows in order to bind its target gives new clues to designing more efficient drugs.