Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol.
Identifieur interne : 003182 ( Ncbi/Merge ); précédent : 003181; suivant : 003183Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol.
Auteurs : Valère Lounnas [France] ; Henry B. Wedler ; Timothy Newman ; Gijs Schaftenaar ; Jason G. Harrison ; Gabriella Nepomuceno ; Ryan Pemberton ; Dean J. Tantillo ; Gert VriendSource :
- Journal of computer-aided molecular design [ 1573-4951 ] ; 2014.
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Sterols.
- Chemistry, Computer Simulation, Humans, Molecular Conformation, Quantum Theory, Software.
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).
DOI: 10.1007/s10822-014-9782-7
PubMed: 25091066
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Wedler</name></author><author><name sortKey="Newman, Timothy" sort="Newman, Timothy" uniqKey="Newman T" first="Timothy" last="Newman">Timothy Newman</name></author><author><name sortKey="Schaftenaar, Gijs" sort="Schaftenaar, Gijs" uniqKey="Schaftenaar G" first="Gijs" last="Schaftenaar">Gijs Schaftenaar</name></author><author><name sortKey="Harrison, Jason G" sort="Harrison, Jason G" uniqKey="Harrison J" first="Jason G" last="Harrison">Jason G. Harrison</name></author><author><name sortKey="Nepomuceno, Gabriella" sort="Nepomuceno, Gabriella" uniqKey="Nepomuceno G" first="Gabriella" last="Nepomuceno">Gabriella Nepomuceno</name></author><author><name sortKey="Pemberton, Ryan" sort="Pemberton, Ryan" uniqKey="Pemberton R" first="Ryan" last="Pemberton">Ryan Pemberton</name></author><author><name sortKey="Tantillo, Dean J" sort="Tantillo, Dean J" uniqKey="Tantillo D" first="Dean J" last="Tantillo">Dean J. Tantillo</name></author><author><name sortKey="Vriend, Gert" sort="Vriend, Gert" uniqKey="Vriend G" first="Gert" last="Vriend">Gert Vriend</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2014">2014</date><idno type="doi">10.1007/s10822-014-9782-7</idno><idno type="RBID">pubmed:25091066</idno><idno type="pmid">25091066</idno><idno type="wicri:Area/PubMed/Corpus">000583</idno><idno type="wicri:Area/PubMed/Curation">000583</idno><idno type="wicri:Area/PubMed/Checkpoint">000475</idno><idno type="wicri:Area/Ncbi/Merge">003182</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol.</title><author><name sortKey="Lounnas, Valere" sort="Lounnas, Valere" uniqKey="Lounnas V" first="Valère" last="Lounnas">Valère Lounnas</name><affiliation wicri:level="1"><nlm:affiliation>CMBI Radboudumc, Geert Grooteplein 26-28, 6525 GA, Nijmegen, The Netherlands, v-lounnas@unicancer.fr.</nlm:affiliation><country wicri:rule="url">France</country><wicri:regionArea>CMBI Radboudumc, Geert Grooteplein 26-28, 6525 GA, Nijmegen, The Netherlands</wicri:regionArea><wicri:noRegion>The Netherlands</wicri:noRegion><wicri:noRegion>The Netherlands</wicri:noRegion></affiliation></author><author><name sortKey="Wedler, Henry B" sort="Wedler, Henry B" uniqKey="Wedler H" first="Henry B" last="Wedler">Henry B. Wedler</name></author><author><name sortKey="Newman, Timothy" sort="Newman, Timothy" uniqKey="Newman T" first="Timothy" last="Newman">Timothy Newman</name></author><author><name sortKey="Schaftenaar, Gijs" sort="Schaftenaar, Gijs" uniqKey="Schaftenaar G" first="Gijs" last="Schaftenaar">Gijs Schaftenaar</name></author><author><name sortKey="Harrison, Jason G" sort="Harrison, Jason G" uniqKey="Harrison J" first="Jason G" last="Harrison">Jason G. Harrison</name></author><author><name sortKey="Nepomuceno, Gabriella" sort="Nepomuceno, Gabriella" uniqKey="Nepomuceno G" first="Gabriella" last="Nepomuceno">Gabriella Nepomuceno</name></author><author><name sortKey="Pemberton, Ryan" sort="Pemberton, Ryan" uniqKey="Pemberton R" first="Ryan" last="Pemberton">Ryan Pemberton</name></author><author><name sortKey="Tantillo, Dean J" sort="Tantillo, Dean J" uniqKey="Tantillo D" first="Dean J" last="Tantillo">Dean J. Tantillo</name></author><author><name sortKey="Vriend, Gert" sort="Vriend, Gert" uniqKey="Vriend G" first="Gert" last="Vriend">Gert Vriend</name></author></analytic><series><title level="j">Journal of computer-aided molecular design</title><idno type="eISSN">1573-4951</idno><imprint><date when="2014" type="published">2014</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Chemistry</term><term>Computer Simulation</term><term>Humans</term><term>Molecular Conformation</term><term>Quantum Theory</term><term>Software</term><term>Sterols (chemistry)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Sterols</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Chemistry</term><term>Computer Simulation</term><term>Humans</term><term>Molecular Conformation</term><term>Quantum Theory</term><term>Software</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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).</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">25091066</PMID><DateCreated><Year>2014</Year><Month>11</Month><Day>24</Day></DateCreated><DateCompleted><Year>2015</Year><Month>07</Month><Day>08</Day></DateCompleted><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1573-4951</ISSN><JournalIssue CitedMedium="Internet"><Volume>28</Volume><Issue>11</Issue><PubDate><Year>2014</Year><Month>Nov</Month></PubDate></JournalIssue><Title>Journal of computer-aided molecular design</Title><ISOAbbreviation>J. Comput. Aided Mol. Des.</ISOAbbreviation></Journal><ArticleTitle>Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol.</ArticleTitle><Pagination><MedlinePgn>1057-67</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1007/s10822-014-9782-7</ELocationID><Abstract><AbstractText>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. 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Harrison</name><name sortKey="Nepomuceno, Gabriella" sort="Nepomuceno, Gabriella" uniqKey="Nepomuceno G" first="Gabriella" last="Nepomuceno">Gabriella Nepomuceno</name><name sortKey="Newman, Timothy" sort="Newman, Timothy" uniqKey="Newman T" first="Timothy" last="Newman">Timothy Newman</name><name sortKey="Pemberton, Ryan" sort="Pemberton, Ryan" uniqKey="Pemberton R" first="Ryan" last="Pemberton">Ryan Pemberton</name><name sortKey="Schaftenaar, Gijs" sort="Schaftenaar, Gijs" uniqKey="Schaftenaar G" first="Gijs" last="Schaftenaar">Gijs Schaftenaar</name><name sortKey="Tantillo, Dean J" sort="Tantillo, Dean J" uniqKey="Tantillo D" first="Dean J" last="Tantillo">Dean J. Tantillo</name><name sortKey="Vriend, Gert" sort="Vriend, Gert" uniqKey="Vriend G" first="Gert" last="Vriend">Gert Vriend</name><name sortKey="Wedler, Henry B" sort="Wedler, Henry B" uniqKey="Wedler H" first="Henry B" last="Wedler">Henry B. Wedler</name></noCountry><country name="France"><noRegion><name sortKey="Lounnas, Valere" sort="Lounnas, Valere" uniqKey="Lounnas V" first="Valère" last="Lounnas">Valère Lounnas</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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