The haptic device allows the researcher to feel the tug and repulsion of molecules during a simulation. TBG also used its month of Origin2000 time to complete a series of more traditional batch mode steered molecular dynamics simulations. In a batch mode steered molecular dynamics simulation, the forces that researchers want to use to manipulate a biomolecular system need to be completely defined in the code before a run. Feedback through a haptic device is not possible. Another simulation focused on ion channels in membranes.
Ion channels permit specific charged molecules, or ions, to enter a cell.
By studying how different ions move through the channels of a simulated cell, TBG researchers hope to better understand how nerve cells fire. According to Schulten, IMD is about using and developing the investigator's intuition in manipulating biomolecular machines. Haptic devices make the process a lot more like tinkering to repair a jammed clock mechanism. There's lots of wisdom to be gained from feeling and controlling the tiny movements of cellular machines. The Theoretical Biophysics Group receives funding from the National Institutes of Health, the National Science Foundation, the Roy J. Carver Charitable Trust, and the University of Illinois.