QUANTUM CHEMISTRY VISUALIZATION IN VMD

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。所列机构为 中心，不一定是研究者的机构。 许多生物医学研究项目也依赖于量子化学计算 就像分子动力学模拟一样。对集成的要求很高 分子轨道和量子化学性质的可视化， 大型复杂的经典模型。这样的工具将使全新的方式 显示多模态模拟结果。量子化学的现有工具 可视化不能显示大生物分子结构动力学 配合物此外，显示分子轨道所需的计算 在CPU上，即使是小分子，也需要几秒钟到几分钟， 以交互速度（每秒20帧）显示电子动力学。个gpu 为实现所需的加速提供了很好的机会。支持交互式 分子轨道动力学和量子化学性质的动画 (e.g.自旋密度，分子静电势）将打开一扇新的大门， 量子化学可视化的时代。轨道动力学允许我们发展 对电子参与化学反应的更好的直觉 这是理解生化反应机制的关键。

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.