Home > Archives > Additional Archives > Klaus Schulten   Klaus Schulten The Beckmen Institute for Advanced Science and Technology University of Illinois at Urbana-Champaign (UIUC) kschulte@ks.uiuc.edu Steered Ccomputing - A Powerful New Tool for Molecular Miology   Molecular modeling is a widely used computational technology in basic and applied life science. Presently, it is carried out in batch job mode and requires a high level of expertise. Results of modeling calculations are rendered subsequently by advanced molecular graphics programs. We have developed over the past years both a modeling program NAMD, that runs efficiently on hundreds of processors, and a molecular graphics program, VMD, that runs on platforms from advanced workstations to PCs. We have now linked NAMD and VMD to view biomolecules as they are being simulated. We want to speed up molecular modeling calculations such that even large molecular systems involving ten thousands of atoms can be viewed such that a picosecond of molecule time is simulated in ten seconds of wall clock time. We also want to improve the user interface to make modeling calculations more easy to initiate and analize. Most important, we want to use the opportunity of real time simulations to permit the user to interact with the model, e.g., to dock drugs into proteins interactively. For this purpose we employ haptic rendering. A functional prototype will be presented in the form of a video. Haptic rendering is an impediment to mouse and keyboard input; it requires intuitive, handsfree inputs like speech and gestures. We outline our plans and experiments in this regard.
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