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来源获得了主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 许多生物医学研究项目依赖于量子化学计算以及分子动力学模拟。分子轨道和量子化学性质的可视化与大型复杂的经典模型的集成有着很高的需求。这样的工具将使全新的方式显示多模态模拟结果。现有的量子化学可视化工具无法显示大生物分子复合物的结构动力学。此外，显示分子轨道所需的计算在CPU上可能需要几秒钟到几分钟，即使是小分子，也无法以交互速度（每秒20帧）显示电子动力学。GPU为实现所需的加速提供了一个很好的机会。支持分子轨道动力学和量子化学性质（例如自旋密度，分子静电势）的交互动画将打开量子化学可视化新时代的大门。轨道动力学使人们对电子参与化学反应有更好的直觉，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 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.