Multiple minima hypersurfaces procedures for biomimetic ligands screening

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorMascini, M.
dc.creatorDel Carlo, M.
dc.creatorCompagnone, D.
dc.creatorPerez, G.
dc.creatorMontero-Cabrera, L. A.
dc.creatorGonzalez, S.
dc.creatorYamanaka, Hideko
dc.date2014-05-27T11:25:59Z
dc.date2016-10-25T18:34:27Z
dc.date2014-05-27T11:25:59Z
dc.date2016-10-25T18:34:27Z
dc.date2011-09-08
dc.date.accessioned2017-04-06T01:52:19Z
dc.date.available2017-04-06T01:52:19Z
dc.identifierLecture Notes in Electrical Engineering, v. 91 LNEE, p. 403-407.
dc.identifier1876-1100
dc.identifier1876-1119
dc.identifierhttp://hdl.handle.net/11449/72660
dc.identifierhttp://acervodigital.unesp.br/handle/11449/72660
dc.identifier10.1007/978-94-007-1324-6_65
dc.identifier2-s2.0-80052354853
dc.identifierhttp://dx.doi.org/10.1007/978-94-007-1324-6_65
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/893514
dc.descriptionIn 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.
dc.languageeng
dc.relationLecture Notes in Electrical Engineering
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBox sizes
dc.subjectCarbaryl
dc.subjectComputation time
dc.subjectExperimental data
dc.subjectGood correlations
dc.subjectHyper-surfaces
dc.subjectMolecular associations
dc.subjectMolecular dynamics methods
dc.subjectMolecular modeling algorithms
dc.subjectProgram parameters
dc.subjectScreening tool
dc.subjectSemi-empirical methods
dc.subjectBiomimetics
dc.subjectChemical bonds
dc.subjectMicrosystems
dc.subjectMolecular dynamics
dc.subjectPeptides
dc.subjectPesticides
dc.subjectPlasma waves
dc.subjectSensors
dc.subjectLigands
dc.titleMultiple minima hypersurfaces procedures for biomimetic ligands screening
dc.typeOtro


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