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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/33333
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dc.contributor.authorBruni, A. T.-
dc.contributor.authorLeite, VBP-
dc.contributor.authorFerreira, MMC-
dc.date.accessioned2014-05-20T15:22:20Z-
dc.date.accessioned2016-10-25T17:56:00Z-
dc.date.available2014-05-20T15:22:20Z-
dc.date.available2016-10-25T17:56:00Z-
dc.date.issued2002-01-30-
dc.identifierhttp://dx.doi.org/10.1002/jcc.10004-
dc.identifier.citationJournal of Computational Chemistry. Malden: Wiley-blackwell, v. 23, n. 2, p. 222-236, 2002.-
dc.identifier.issn0192-8651-
dc.identifier.urihttp://hdl.handle.net/11449/33333-
dc.identifier.urihttp://acervodigital.unesp.br/handle/11449/33333-
dc.description.abstractIn conformational analysis, the systematic search method completely maps the space but suffers from the combinatorial explosion problem because the number of conformations increases exponentially with the number of free rotation angles. This study introduces a new methodology of conformational analysis that controls the combinatorial explosion. It is based on a dimensional reduction of the system through the use of principal component analysis. The results are exactly the same as those obtained for the complete search but, in this case, the number of conformations increases only quadratically with the number of free rotation angles. The method is applied to a series of three drugs: omeprazole. pantoprazole, lansoprazole-benzimidazoles that suppress gastric-acid secretion by means of H(+), K(+)-ATPase enzyme inhibition. (C) 2002 John Wiley Sons. Inc.en
dc.format.extent222-236-
dc.language.isoeng-
dc.publisherWiley-Blackwell-
dc.sourceWeb of Science-
dc.subjectprincipal component analysispt
dc.subjectchemometricspt
dc.subjectomeprazolept
dc.subjectpantoprazolept
dc.subjectlansoprazolept
dc.subjectconformational analysispt
dc.titleConformational analysis: A new approach by means of chemometricsen
dc.typeoutro-
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.description.affiliationUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil-
dc.description.affiliationUniv Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil-
dc.description.affiliationUnespUniv Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil-
dc.identifier.doi10.1002/jcc.10004-
dc.identifier.wosWOS:000173053400003-
dc.rights.accessRightsAcesso restrito-
dc.relation.ispartofJournal of Computational Chemistry-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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