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 chemistryand 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.
This article reports prototype web apps that use commodity , open-source technologies for augmented and virtual reality to provide immersive, interactive human-computer interfaces for chemistry, structural biology and related disciplines. Examples web apps showcase applications that go well beyond pedagogy, reaching actual utility in research settings: molecular visualization at atomistic and coarse-grained levels in interactive immersive 3D , coarse-grained modeling of molecular physics, on-the-fly calculation of experimental observables and overlay of experimental data, and simulated chemical reactivity. From this bases , future perspectives are depicted on how these emerging technologies might be coupled in the future to neural network-based quantum chemistry calculations, other advanced forms of human-computer interaction such as speech-based communication, sockets for concurrent collaboration through the internet, and other technologies . Together, all these technologies that are today available in web browsers will likely 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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proof-of-concept
prototype
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,
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tackle real-world problems from chemistryand structural biology . The apps include demonstrations of
provide immersive, interactive human-computer interfaces for chemistry, structural biology and related disciplines. Examples web apps showcase applications that go well beyond pedagogy, reaching actual utility in research settings:
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in interactive immersive 3D
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comparison to actual
overlay of experimental
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Along the results and in the discussion section
From this bases
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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
on how these emerging technologies might be coupled in the future to neural network-based quantum chemistry calculations, other advanced forms of human-computer interaction such as speech-based communication, sockets for concurrent collaboration through the internet, and other technologies
R
the developments presented and discussed in this article will certainly
all these technologies that are today available in web browsers will likely