Advanced visual analytics of protein structures

The molecular dynamics simulation of proteins in realistic solvents results in a complex dynamics: local conformational changes such as side chain motions, opening of lid structures, or slow movements of domains, binding of solvent molecules to the protein surface, and binding of substrate molecules to the active site of an enzyme. A compact and fast visualization is obtained by applying novel analytics routines in the software package MegaMol, which is developed by the group of Thomas Ertl (Visualization Institute of the University of Stuttgart, VISUS).