SPYN: desenvolvimento e aplicações de um novo software para estudos de cristalografia por RMN
Autor(a) principal: | |
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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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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 |
format |
masterThesis |
status_str |
publishedVersion |
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 |
dc.language.iso.fl_str_mv |
por |
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por |
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82 |
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500 500 500 500 |
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29 |
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190 |
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1 |
dc.rights.driver.fl_str_mv |
Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
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Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ |
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openAccess |
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Universidade Federal de Goiás |
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Programa de Pós-graduação em Química (IQ) |
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UFG |
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Brasil |
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Instituto de Química - IQ (RG) |
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Universidade Federal de Goiás |
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