QUANTUM CHEMISTRY VISUALIZATION IN VMD

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 许多生物医学研究项目依赖于量子化学计算和分子动力学模拟。人们对分子轨道和量子化学性质的可视化与大型复杂经典模型的集成提出了很高的要求。这样的工具将使显示多通道仿真结果的全新方式成为可能。现有的量子化学可视化工具不能显示大分子配合物的结构动力学。此外，显示分子轨道所需的计算在中央处理器上可能需要几秒钟到几分钟的时间，即使对于小分子也是如此，这阻碍了以交互速度(每秒20帧)显示电子动力学。GPUs抓住了实现所需加速的绝佳机会。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)的交互动画将开启量子化学可视化的新纪元。轨道动力学使人们能够更好地直观地了解电子参与化学反应，这是理解生化反应机理的关键。

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.