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).
Publications
- Krone, M., Friess, F., Scharnowski, K., Reina, G., Fademrecht, S., Kulschewski, T., … Ertl, T. (2017). Molecular Surface Maps. IEEE Trans Vis Comput Graph, 23, 701–710.
- Krone, M., Reina, G., Schulz, C., Kulschewski, T., Pleiss, J., & Ertl, T. (2013). Interactive Extraction and Tracking of Biomolecular Surface Features. Comput Graph Forum, 32, 331–340.
- Krone, M., Falk, M., Rehm, S., Pleiss, J., & Ertl, T. (2011). Interactive exploration of protein cavities. Comput Graph Forum, 30, 673–682.
- Bidmon, K., Grottel, S., Bös, F., Pleiss, J., & Ertl, T. (2008). Visual abstractions of solvent pathlines near protein cavities. Comput Graph Forum, 27, 935–942.
Project Members
Karsten Schatz
Allmandring 19, 70569 Stuttgart, VISUS
Dr.