Department of Management Science and Engineering, Stanford University, Stanford, California 94305, USA.
Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA.
J Chem Phys. 2022 May 28;156(20):204801. doi: 10.1063/5.0090482.
Visualizing 3D molecular structures is crucial to understanding and predicting their chemical behavior. However, static 2D hand-drawn skeletal structures remain the preferred method of chemical communication. Here, we combine cutting-edge technologies in augmented reality (AR), machine learning, and computational chemistry to develop MolAR, an open-source mobile application for visualizing molecules in AR directly from their hand-drawn chemical structures. Users can also visualize any molecule or protein directly from its name or protein data bank ID and compute chemical properties in real time via quantum chemistry cloud computing. MolAR provides an easily accessible platform for the scientific community to visualize and interact with 3D molecular structures in an immersive and engaging way.
可视化 3D 分子结构对于理解和预测它们的化学行为至关重要。然而，静态的 2D 手绘骨架结构仍然是化学交流的首选方法。在这里，我们结合了增强现实 (AR)、机器学习和计算化学的尖端技术，开发了 MolAR，这是一个开源的移动应用程序，可直接从手绘化学结构在 AR 中可视化分子。用户还可以直接从其名称或蛋白质数据库 ID 可视化任何分子或蛋白质，并通过量子化学云计算实时计算化学性质。MolAR 为科学界提供了一个易于访问的平台，以沉浸式和引人入胜的方式可视化和交互 3D 分子结构。
