Towards Commodity, Web-Based Augmented Reality Applications for Research and Education in Chemistry and Structural Biology

06/21/2018 ∙ by Luciano A. Abriata, et al. ∙ 0

This article reports proof-of-concept web apps that use commodity open-source technologies for augmented and virtual reality to tackle real-world problems from chemistry and structural biology. The apps include demonstrations of molecular visualization at atomistic and coarse-grained levels, coarse-grained modeling of molecular physics, on-the-fly calculation of experimental observables and comparison to actual data, and simulated chemical reactivity. Along the results and in the discussion section, future perspectives are depicted based on recent works in the areas of machine learning for chemistry, transcompilation of programs into JavaScript, and advanced APIs and libraries supported by major web browsers. Together, the developments presented and discussed in this article will certainly lead to the next generation of tools for truly interactive molecular modeling that can streamline human thought and intent with the numerical processing power of computers.

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