Martino Marta, Salvadori Andrea, Lazzari Federico, Paoloni Lorenzo, Nandi Surajit, Mancini Giordano, Barone Vincenzo, Rampino Sergio
SMART Laboratory, Scuola Normale Superiore, Pisa, Italy.
J Comput Chem. 2020 May 15;41(13):1310-1323. doi: 10.1002/jcc.26172. Epub 2020 Feb 14.
The virtual-reality framework AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) for the immersive exploration of potential-energy landscapes is presented. AVATAR is based on modern consumer-grade virtual-reality technology and builds on two key concepts: (a) the reduction of the dimensionality of the potential-energy surface to two process-tailored, physically meaningful generalized coordinates, and (b) the analogy between the evolution of a chemical process and a pathway through valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape. Examples including the discovery of competitive reaction paths in simple A + BC collisional systems and the interconversion between conformers in ring-puckering motions of flexible rings highlight the innovation potential that augmented and virtual reality convey for teaching, training, and supporting research in chemistry.
本文介绍了用于沉浸式探索势能面的虚拟现实框架AVATAR（反应性拓扑分析的高级虚拟方法）。AVATAR基于现代消费级虚拟现实技术，并建立在两个关键概念之上：（a）将势能面的维度简化为两个针对过程定制的、具有物理意义的广义坐标，以及（b）化学过程的演化与通过相关势能面的山谷（势阱）和山口（鞍点）的路径之间的类比。包括在简单的A + BC碰撞系统中发现竞争反应路径以及柔性环的环皱缩运动中构象异构体之间的相互转化等例子，突出了增强现实和虚拟现实在化学教学、培训和支持研究方面所具有的创新潜力。
