This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Many biomedical research projects rely on quantum chemistry calculations as wellas on molecular dynamics simulations. There is high demand for the integrationof the visualization of molecular orbitals and quantum chemical properties withlarge and complex classical models. Such a tool would enable entirely new waysof displaying multimodal simulation results. Existing tools for quantum chemistryvisualization are incapable of displaying structural dynamics of large biomolecularcomplexes. Furthermore, the computation needed for the display of molecular orbitalscan take seconds to minutes on CPUs, even for small molecules, preventingthe display of electron dynamics at interactive speed (20 frames per second). GPUspose a great opportunity for achieving the required speedup. Supporting interactiveanimation of the dynamics of molecular orbitals and quantum chemical properties(e.g. spin-densities, molecular electrostatic potential) will open the door to a newera of quantum chemistry visualization. Orbital dynamics allows one to developa much better intuition about the participation of electrons in chemical reactionswhich is key to understanding biochemical reaction mechanisms.
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