SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN

Detalhes bibliográficos
Autor(a) principal: Silva, Jefferson Richard Dias da
Data de Publicação: 2021
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Repositório Institucional da UFG
dARK ID: ark:/38995/0013000000rnq
Texto Completo: http://repositorio.bc.ufg.br/tede/handle/tede/11392
Resumo: Resumo em língua estrangeira: The results obtained by NMR-es are difficult to understand due to several factors such as: anisotropy, dipolar coupling and the need for high sample rotations. Thus, NMR-es has a certain dependence on theoretical calculations of the chemical shielding tensors for crossing with the experimental data. In this work, a graphic and intuitive software was developed to assist in NMR crystallography studies - the SPYN platform, in addition to structural aspects through quantum chemistry calculations. The four forms of lamivudines were elucidated experimentally by NMR-es, the calculations of the shielding tensors for both GIAO and GIPAW methods were with low error in relation to the experimental chemical shifts which shows the low values of average and median error , in addition the high correlation of Pearson and Kendall explain the coherence between theoretical and experimental chemical shifts. The calculations of QTAIM and NBO were performed using theory and basis set M062X/6-311 ++g** and showed all intra- and intermolecular interactions, as well as the relationship of the interatomic distance with the hydrogen bonding force. QTAIM has shown that there are interactions of hydrogen with sulfur for \textbf{C} and \textbf{D} structures, which in general are long bonds 3,41 $\AA$ and 2,80 $\AA$ respectively. We hope that the SPYN application can help the scientific community to make the calculation of chemical shielding tensors, conformational search and calculation of the boltzmann distribution easily and also that structural studies on lamivudine cocrystals help to develop new drugs.
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spelling Queiroz Júnior, Luiz Henrique Kenghttp://lattes.cnpq.br/5071272851467384Queiroz Júnior, Luiz Henrique KengFerreira, Vinicius SousaColnago, Luiz Albertohttp://lattes.cnpq.br/2864268317976980Silva, Jefferson Richard Dias da2021-05-27T13:20:01Z2021-05-27T13:20:01Z2021-01-15SILVA, J. R. D. SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN. 2020. 69 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2021.http://repositorio.bc.ufg.br/tede/handle/tede/11392ark:/38995/0013000000rnqResumo em língua estrangeira: The results obtained by NMR-es are difficult to understand due to several factors such as: anisotropy, dipolar coupling and the need for high sample rotations. Thus, NMR-es has a certain dependence on theoretical calculations of the chemical shielding tensors for crossing with the experimental data. In this work, a graphic and intuitive software was developed to assist in NMR crystallography studies - the SPYN platform, in addition to structural aspects through quantum chemistry calculations. The four forms of lamivudines were elucidated experimentally by NMR-es, the calculations of the shielding tensors for both GIAO and GIPAW methods were with low error in relation to the experimental chemical shifts which shows the low values of average and median error , in addition the high correlation of Pearson and Kendall explain the coherence between theoretical and experimental chemical shifts. The calculations of QTAIM and NBO were performed using theory and basis set M062X/6-311 ++g** and showed all intra- and intermolecular interactions, as well as the relationship of the interatomic distance with the hydrogen bonding force. QTAIM has shown that there are interactions of hydrogen with sulfur for \textbf{C} and \textbf{D} structures, which in general are long bonds 3,41 $\AA$ and 2,80 $\AA$ respectively. We hope that the SPYN application can help the scientific community to make the calculation of chemical shielding tensors, conformational search and calculation of the boltzmann distribution easily and also that structural studies on lamivudine cocrystals help to develop new drugs.Os espectros obtidos por RMN-es são de difícil assinalamento devido a vários fatores como: anisotropia do deslocamento químico, acoplamento dipolar e a necessidade de altas rotações da amostra. Sendo assim a RMN-es possui uma certa dependência de cálculos teóricos dos tensores de blindagem para o cruzamento com os dados experimentais. Neste trabalho foi desenvolvido um software gráfico e intuitivo para auxiliar nos estudos de cristalografia por RMN - a plataforma SPYN. Além disso foram explorados aspectos estruturais através de cálculos de química quântica. As quatro estruturas cristalinas diferentes de lamivudinas foram elucidadas experimentalmente por RMN-es, os cálculos dos tensores de blindagem para ambos os métodos GIAO e GIPAW estavam com baixo erro em relação aos deslocamentos químicos experimentais o que mostra os baixos valores de erro médio e mediano, ademais a alta correlação de Pearson e Kendall explicam a coerência entre os deslocamentos teóricos e experimentais. Os calculos de QTAIM e NBO foram realizados utilizando teoria e conjunto de bases M062X/6-311++g** e mostraram todas as interações intra- e intermoleculares, bem como a relação da distância interatômica com a força de ligação de hidrogênio. O QTAIM mostrou que existem interações de hidrogênio com enxofre para duas estruturas cristalinas da lamivudina e que em geral são ligações longas $3,41$ $\AA$ e $2,80$ $\AA$ respectivamente. Esperamos que a aplicação SPYN possa ajudar a comunidade cientifica a fazer os cálculos dos tensores de blindagem, busca conformacional e calculo da distribuição de boltzmann de forma fácil e também que os estudos estruturais sobre os cocristais de lamivudina ajudem a desenvolver novos fármacos.Submitted by Franciele Moreira (francielemoreyra@gmail.com) on 2021-05-25T17:53:39Z No. of bitstreams: 2 license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5) Dissertação - Jefferson Richard Dias da Silva - 2021.pdf: 4662003 bytes, checksum: 62b5b9785534c33ab7d52561ecd2aff9 (MD5)Rejected by Luciana Ferreira (lucgeral@gmail.com), reason: Observe que na capa o ano é 2020, olhe a citação como fez SILVA, J. R. D. SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN. 2021. 69 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2021. on 2021-05-26T12:12:55Z (GMT)Submitted by Franciele Moreira (francielemoreyra@gmail.com) on 2021-05-26T13:38:59Z No. of bitstreams: 2 license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5) Dissertação - Jefferson Richard Dias da Silva - 2020.pdf: 4590392 bytes, checksum: 2ac1f6858e400aff78c8adc7145a1823 (MD5)Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2021-05-27T13:20:01Z (GMT) No. of bitstreams: 2 license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5) Dissertação - Jefferson Richard Dias da Silva - 2020.pdf: 4590392 bytes, checksum: 2ac1f6858e400aff78c8adc7145a1823 (MD5)Made available in DSpace on 2021-05-27T13:20:01Z (GMT). No. of bitstreams: 2 license_rdf: 805 bytes, checksum: 4460e5956bc1d1639be9ae6146a50347 (MD5) Dissertação - Jefferson Richard Dias da Silva - 2020.pdf: 4590392 bytes, checksum: 2ac1f6858e400aff78c8adc7145a1823 (MD5) Previous issue date: 2021-01-15Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESporUniversidade Federal de GoiásPrograma de Pós-graduação em Química (IQ)UFGBrasilInstituto de Química - IQ (RG)Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessSPYNRMN-esQuímica teóricaQuimioinformáticaSPYNss-NMRTheoretical chemistryCheminformaticsCIENCIAS EXATAS E DA TERRA::QUIMICASPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMNSPYN: development and applications of new software for NMR crystallography studiesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis82500500500500291901reponame:Repositório Institucional da UFGinstname:Universidade Federal de Goiás (UFG)instacron:UFGLICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://repositorio.bc.ufg.br/tede/bitstreams/82411ead-0b81-42c0-a7e0-c5f81913e9fd/download8a4605be74aa9ea9d79846c1fba20a33MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8805http://repositorio.bc.ufg.br/tede/bitstreams/a3181408-d956-4e72-b39d-ae337f00e46f/download4460e5956bc1d1639be9ae6146a50347MD52ORIGINALDissertação - Jefferson Richard Dias da Silva - 2020.pdfDissertação - Jefferson Richard Dias da Silva - 2020.pdfapplication/pdf4590392http://repositorio.bc.ufg.br/tede/bitstreams/04df8f0f-de1e-4c00-8960-c40e917c535d/download2ac1f6858e400aff78c8adc7145a1823MD53tede/113922021-05-27 10:20:02.26http://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 Internationalopen.accessoai:repositorio.bc.ufg.br:tede/11392http://repositorio.bc.ufg.br/tedeRepositório InstitucionalPUBhttp://repositorio.bc.ufg.br/oai/requesttasesdissertacoes.bc@ufg.bropendoar:2021-05-27T13:20:02Repositório Institucional da UFG - Universidade Federal de Goiás (UFG)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
dc.title.pt_BR.fl_str_mv SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
dc.title.alternative.eng.fl_str_mv SPYN: development and applications of new software for NMR crystallography studies
title SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
spellingShingle SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
Silva, Jefferson Richard Dias da
SPYN
RMN-es
Química teórica
Quimioinformática
SPYN
ss-NMR
Theoretical chemistry
Cheminformatics
CIENCIAS EXATAS E DA TERRA::QUIMICA
title_short SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
title_full SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
title_fullStr SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
title_full_unstemmed SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
title_sort SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
author Silva, Jefferson Richard Dias da
author_facet Silva, Jefferson Richard Dias da
author_role author
dc.contributor.advisor1.fl_str_mv Queiroz Júnior, Luiz Henrique Keng
dc.contributor.advisor1Lattes.fl_str_mv http://lattes.cnpq.br/5071272851467384
dc.contributor.referee1.fl_str_mv Queiroz Júnior, Luiz Henrique Keng
dc.contributor.referee2.fl_str_mv Ferreira, Vinicius Sousa
dc.contributor.referee3.fl_str_mv Colnago, Luiz Alberto
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/2864268317976980
dc.contributor.author.fl_str_mv Silva, Jefferson Richard Dias da
contributor_str_mv Queiroz Júnior, Luiz Henrique Keng
Queiroz Júnior, Luiz Henrique Keng
Ferreira, Vinicius Sousa
Colnago, Luiz Alberto
dc.subject.por.fl_str_mv SPYN
RMN-es
Química teórica
Quimioinformática
topic SPYN
RMN-es
Química teórica
Quimioinformática
SPYN
ss-NMR
Theoretical chemistry
Cheminformatics
CIENCIAS EXATAS E DA TERRA::QUIMICA
dc.subject.eng.fl_str_mv SPYN
ss-NMR
Theoretical chemistry
Cheminformatics
dc.subject.cnpq.fl_str_mv CIENCIAS EXATAS E DA TERRA::QUIMICA
description Resumo em língua estrangeira: The results obtained by NMR-es are difficult to understand due to several factors such as: anisotropy, dipolar coupling and the need for high sample rotations. Thus, NMR-es has a certain dependence on theoretical calculations of the chemical shielding tensors for crossing with the experimental data. In this work, a graphic and intuitive software was developed to assist in NMR crystallography studies - the SPYN platform, in addition to structural aspects through quantum chemistry calculations. The four forms of lamivudines were elucidated experimentally by NMR-es, the calculations of the shielding tensors for both GIAO and GIPAW methods were with low error in relation to the experimental chemical shifts which shows the low values of average and median error , in addition the high correlation of Pearson and Kendall explain the coherence between theoretical and experimental chemical shifts. The calculations of QTAIM and NBO were performed using theory and basis set M062X/6-311 ++g** and showed all intra- and intermolecular interactions, as well as the relationship of the interatomic distance with the hydrogen bonding force. QTAIM has shown that there are interactions of hydrogen with sulfur for \textbf{C} and \textbf{D} structures, which in general are long bonds 3,41 $\AA$ and 2,80 $\AA$ respectively. We hope that the SPYN application can help the scientific community to make the calculation of chemical shielding tensors, conformational search and calculation of the boltzmann distribution easily and also that structural studies on lamivudine cocrystals help to develop new drugs.
publishDate 2021
dc.date.accessioned.fl_str_mv 2021-05-27T13:20:01Z
dc.date.available.fl_str_mv 2021-05-27T13:20:01Z
dc.date.issued.fl_str_mv 2021-01-15
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
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dc.identifier.citation.fl_str_mv SILVA, J. R. D. SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN. 2020. 69 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2021.
dc.identifier.uri.fl_str_mv http://repositorio.bc.ufg.br/tede/handle/tede/11392
dc.identifier.dark.fl_str_mv ark:/38995/0013000000rnq
identifier_str_mv SILVA, J. R. D. SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN. 2020. 69 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2021.
ark:/38995/0013000000rnq
url http://repositorio.bc.ufg.br/tede/handle/tede/11392
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language por
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dc.relation.confidence.fl_str_mv 500
500
500
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dc.relation.cnpq.fl_str_mv 190
dc.relation.sponsorship.fl_str_mv 1
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http://creativecommons.org/licenses/by-nc-nd/4.0/
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rights_invalid_str_mv Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Universidade Federal de Goiás
dc.publisher.program.fl_str_mv Programa de Pós-graduação em Química (IQ)
dc.publisher.initials.fl_str_mv UFG
dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv Instituto de Química - IQ (RG)
publisher.none.fl_str_mv Universidade Federal de Goiás
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