Multiple minima hypersurfaces procedures for biomimetic ligands screening
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo de conferência |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1007/978-94-007-1324-6_65 http://hdl.handle.net/11449/72660 |
Resumo: | In this work the interaction of the pesticide carbaryl with two groups of biomimetic ligands, peptides and MIPs was screened by multiple minima hypersurfaces (MMH) procedures, through the AM1 semiempirical method. Data related to the properties of the molecular association of the complex biomimetic ligand-pesticide were obtained and compared with another molecular modeling algorithm named Leapfrog, as included in the Sybyl software package, and experimental results from the literature, remarking good correlation between them. All important MMH program parameters (cells number, box size, conformers) were studied and optimized with the aim of getting the minimum computation time without losing the correlation with experimental data. The data demonstrated that MMH approach can be used as a fast biomimetic ligand screening tool for MIPs. In the case of peptides the computation time was not comparable with the molecular dynamics methods conventionally used for this approach. © 2011 Springer Science+Business Media B.V. |
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Multiple minima hypersurfaces procedures for biomimetic ligands screeningBox sizesCarbarylComputation timeExperimental dataGood correlationsHyper-surfacesMolecular associationsMolecular dynamics methodsMolecular modeling algorithmsProgram parametersScreening toolSemi-empirical methodsBiomimeticsChemical bondsMicrosystemsMolecular dynamicsPeptidesPesticidesPlasma wavesSensorsLigandsIn this work the interaction of the pesticide carbaryl with two groups of biomimetic ligands, peptides and MIPs was screened by multiple minima hypersurfaces (MMH) procedures, through the AM1 semiempirical method. Data related to the properties of the molecular association of the complex biomimetic ligand-pesticide were obtained and compared with another molecular modeling algorithm named Leapfrog, as included in the Sybyl software package, and experimental results from the literature, remarking good correlation between them. All important MMH program parameters (cells number, box size, conformers) were studied and optimized with the aim of getting the minimum computation time without losing the correlation with experimental data. The data demonstrated that MMH approach can be used as a fast biomimetic ligand screening tool for MIPs. In the case of peptides the computation time was not comparable with the molecular dynamics methods conventionally used for this approach. © 2011 Springer Science+Business Media B.V.Department of Food Science University of Teramo, 64023 TeramoLaboratory of Computational and Theoretical Chemistry Faculty of Chemistry University of Havana, 10400 HavanaDepartamento de Quimica Analitica Instituto de Quimica Universidade Estadual Paulista, Caixa Postal 355, 14800-900 Araraquara, SPDepartamento de Quimica Analitica Instituto de Quimica Universidade Estadual Paulista, Caixa Postal 355, 14800-900 Araraquara, SPUniversity of TeramoUniversity of HavanaUniversidade Estadual Paulista (Unesp)Mascini, M.Del Carlo, M.Compagnone, D.Perez, G.Montero-Cabrera, L. A.Gonzalez, S.Yamanaka, Hideko [UNESP]2014-05-27T11:25:59Z2014-05-27T11:25:59Z2011-09-08info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObject403-407http://dx.doi.org/10.1007/978-94-007-1324-6_65Lecture Notes in Electrical Engineering, v. 91 LNEE, p. 403-407.1876-11001876-1119http://hdl.handle.net/11449/7266010.1007/978-94-007-1324-6_652-s2.0-800523548531923726000036625Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengLecture Notes in Electrical Engineering0,135info:eu-repo/semantics/openAccess2021-10-23T21:41:36Zoai:repositorio.unesp.br:11449/72660Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462021-10-23T21:41:36Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Multiple minima hypersurfaces procedures for biomimetic ligands screening |
title |
Multiple minima hypersurfaces procedures for biomimetic ligands screening |
spellingShingle |
Multiple minima hypersurfaces procedures for biomimetic ligands screening Mascini, M. Box sizes Carbaryl Computation time Experimental data Good correlations Hyper-surfaces Molecular associations Molecular dynamics methods Molecular modeling algorithms Program parameters Screening tool Semi-empirical methods Biomimetics Chemical bonds Microsystems Molecular dynamics Peptides Pesticides Plasma waves Sensors Ligands |
title_short |
Multiple minima hypersurfaces procedures for biomimetic ligands screening |
title_full |
Multiple minima hypersurfaces procedures for biomimetic ligands screening |
title_fullStr |
Multiple minima hypersurfaces procedures for biomimetic ligands screening |
title_full_unstemmed |
Multiple minima hypersurfaces procedures for biomimetic ligands screening |
title_sort |
Multiple minima hypersurfaces procedures for biomimetic ligands screening |
author |
Mascini, M. |
author_facet |
Mascini, M. Del Carlo, M. Compagnone, D. Perez, G. Montero-Cabrera, L. A. Gonzalez, S. Yamanaka, Hideko [UNESP] |
author_role |
author |
author2 |
Del Carlo, M. Compagnone, D. Perez, G. Montero-Cabrera, L. A. Gonzalez, S. Yamanaka, Hideko [UNESP] |
author2_role |
author author author author author author |
dc.contributor.none.fl_str_mv |
University of Teramo University of Havana Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Mascini, M. Del Carlo, M. Compagnone, D. Perez, G. Montero-Cabrera, L. A. Gonzalez, S. Yamanaka, Hideko [UNESP] |
dc.subject.por.fl_str_mv |
Box sizes Carbaryl Computation time Experimental data Good correlations Hyper-surfaces Molecular associations Molecular dynamics methods Molecular modeling algorithms Program parameters Screening tool Semi-empirical methods Biomimetics Chemical bonds Microsystems Molecular dynamics Peptides Pesticides Plasma waves Sensors Ligands |
topic |
Box sizes Carbaryl Computation time Experimental data Good correlations Hyper-surfaces Molecular associations Molecular dynamics methods Molecular modeling algorithms Program parameters Screening tool Semi-empirical methods Biomimetics Chemical bonds Microsystems Molecular dynamics Peptides Pesticides Plasma waves Sensors Ligands |
description |
In this work the interaction of the pesticide carbaryl with two groups of biomimetic ligands, peptides and MIPs was screened by multiple minima hypersurfaces (MMH) procedures, through the AM1 semiempirical method. Data related to the properties of the molecular association of the complex biomimetic ligand-pesticide were obtained and compared with another molecular modeling algorithm named Leapfrog, as included in the Sybyl software package, and experimental results from the literature, remarking good correlation between them. All important MMH program parameters (cells number, box size, conformers) were studied and optimized with the aim of getting the minimum computation time without losing the correlation with experimental data. The data demonstrated that MMH approach can be used as a fast biomimetic ligand screening tool for MIPs. In the case of peptides the computation time was not comparable with the molecular dynamics methods conventionally used for this approach. © 2011 Springer Science+Business Media B.V. |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-09-08 2014-05-27T11:25:59Z 2014-05-27T11:25:59Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/conferenceObject |
format |
conferenceObject |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1007/978-94-007-1324-6_65 Lecture Notes in Electrical Engineering, v. 91 LNEE, p. 403-407. 1876-1100 1876-1119 http://hdl.handle.net/11449/72660 10.1007/978-94-007-1324-6_65 2-s2.0-80052354853 1923726000036625 |
url |
http://dx.doi.org/10.1007/978-94-007-1324-6_65 http://hdl.handle.net/11449/72660 |
identifier_str_mv |
Lecture Notes in Electrical Engineering, v. 91 LNEE, p. 403-407. 1876-1100 1876-1119 10.1007/978-94-007-1324-6_65 2-s2.0-80052354853 1923726000036625 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Lecture Notes in Electrical Engineering 0,135 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
403-407 |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1799964677921308672 |