Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol

Valère Lounnas, Henry B Wedler, Timothy Newman, Gijs Schaftenaar, Jason G Harrison, Gabriella Nepomuceno, Ryan Pemberton, Dean J Tantillo, Gert Vriend: Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol. In: Journal of Computer-Aided Molecular Design, 28 (11), pp. 1057-1067, 2014, ISSN: 1573-4951.

Abstract

In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX–BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX–BVI uses Molden to convert the meta data of quantum chemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted—from published articles, via printed results of computational chemistry experiments, to 3D models—is now available to BVI scientists too. The possibilities offered by AsteriX–BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).

BibTeX (Download)

@article{Lounnas2014,
title = {Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol},
author = {Valère Lounnas and Henry B Wedler and Timothy Newman and Gijs Schaftenaar and Jason G Harrison and Gabriella Nepomuceno and Ryan Pemberton and Dean J Tantillo and Gert Vriend},
url = {https://doi.org/10.1007/s10822-014-9782-7},
doi = {10.1007/s10822-014-9782-7},
issn = {1573-4951},
year  = {2014},
date = {2014-11-01},
journal = {Journal of Computer-Aided Molecular Design},
volume = {28},
number = {11},
pages = {1057-1067},
abstract = {In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX--BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX--BVI uses Molden to convert the meta data of quantum chemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted---from published articles, via printed results of computational chemistry experiments, to 3D models---is now available to BVI scientists too. The possibilities offered by AsteriX--BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).},
keywords = {chemistry, computer simulation, humans, molecular conformation, quantum theory, software, sterols},
pubstate = {published},
tppubtype = {article}
}

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