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TOPISO3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces

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dc.contributor.authorSilva, Jeronimo F.
dc.contributor.authorFabris, Guilherme S. L.
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.authorAlbuquerque, Anderson R.
dc.contributor.authorMaia, Ary S.
dc.contributor.institutionUniv Fed Paraiba
dc.contributor.institutionUniv Fed Rio Grande do Norte
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.date.accessioned2023-07-29T11:49:55Z
dc.date.available2023-07-29T11:49:55Z
dc.date.issued2023-03-23
dc.description.abstractWe present TOPISO3D Viewer, a software with a user-friendly graphical interface, that generates three-dimensional maps to analyze descriptors based on the Quantum Theory of Atoms in Molecules (QTAIM), applied in periodic and nonperiodic systems. The software also automates the launching of topological analysis calculations through the TOPOND package and generates a report that facilitates the identification of the values of the calculated descriptors, in the Bond Critical Points (BCP) and Critical Points of the Laplacian of the electron density (LCP), facilitating the classification of chemical interactions. The map projects created can be stored in the form of HTML files, for later consultation through any type of browser. For validation of the software, several systems with 0-3D dimensions were studied. In addition, the topology of urea molecular crystal and its isolated molecule were revisited.en
dc.description.affiliationUniv Fed Paraiba, NPE LACOM, BR-58051900 Joao Pessoa, Paraiba, Brazil
dc.description.affiliationUniv Fed Rio Grande do Norte, Postgrad Program Sci & Engn Mat, BR-59078970 Natal, RN, Brazil
dc.description.affiliationSao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, Paraiba, Brazil
dc.description.affiliationUniv Fed Rio Grande do Norte, Inst Chem, BR-59078970 Natal, RN, Brazil
dc.description.affiliationUnespSao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, Paraiba, Brazil
dc.description.sponsorshipFunda��o de Amparo � Pesquisa do Estado de S�o Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Cient�fico e Tecnol�gico (CNPq)
dc.description.sponsorshipCoordena��o de Aperfei�oamento de Pessoal de N�vel Superior (CAPES)
dc.description.sponsorshipIdFAPESP: 2013/07296-2
dc.description.sponsorshipIdFAPESP: 2019/08928-9
dc.description.sponsorshipIdFAPESP: 2020/10380-9
dc.description.sponsorshipIdFAPESP: 2022/00349-2
dc.description.sponsorshipIdFAPESP: 2022/03959-6
dc.description.sponsorshipIdCNPq: 421959/2016-9
dc.description.sponsorshipIdCNPq: 312854/2021-8
dc.description.sponsorshipIdCNPq: 307213/2021-8
dc.description.sponsorshipIdCNPq: 001 (88887.467334/2019-00)
dc.description.sponsorshipId: 420062/2016-5
dc.format.extent1999-2013
dc.identifierhttp://dx.doi.org/10.1021/acs.jcim.3c003021999J
dc.identifier.citationJournal of Chemical Information and Modeling. Washington: Amer Chemical Soc, p. 1999-2013, 2023.
dc.identifier.doi10.1021/acs.jcim.3c003021999J
dc.identifier.issn1549-9596
dc.identifier.urihttp://hdl.handle.net/11449/245260
dc.identifier.wosWOS:000969837300001
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal Of Chemical Information And Modeling
dc.sourceWeb of Science
dc.titleTOPISO3D Viewer: Enhancing Topological Analysis through 3D Isosurfacesen
dc.typeArtigo
dcterms.rightsHolderAmer Chemical Soc
dspace.entity.typePublication

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