QUANTUM CHEMISTRY VISUALIZATION IN VMD

University Of Illinois At Urbana-Champaign, Urbana IL

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Abstract

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 well as on molecular dynamics simulations. There is high demand for the integration of the visualization of molecular orbitals and quantum chemical properties with large and complex classical models. Such a tool would enable entirely new ways of displaying multimodal simulation results. Existing tools for quantum chemistry visualization are incapable of displaying structural dynamics of large biomolecular complexes. Furthermore, the computation needed for the display of molecular orbitals can take seconds to minutes on CPUs, even for small molecules, preventing the display of electron dynamics at interactive speed (20 frames per second). GPUs pose a great opportunity for achieving the required speedup. Supporting interactive animation of the dynamics of molecular orbitals and quantum chemical properties (e.g. spin-densities, molecular electrostatic potential) will open the door to a new era of quantum chemistry visualization. Orbital dynamics allows one to develop a much better intuition about the participation of electrons in chemical reactions which is key to understanding biochemical reaction mechanisms.