On the computation of protein backbones by using artificial backbones of hydrogens

dc.creatorLavor, C
dc.creatorMucherino, A
dc.creatorLiberti, L
dc.creatorMaculan, N
dc.date2011
dc.dateJUN
dc.date2014-08-01T18:39:02Z
dc.date2015-11-26T18:03:20Z
dc.date2014-08-01T18:39:02Z
dc.date2015-11-26T18:03:20Z
dc.date.accessioned2018-03-29T00:45:11Z
dc.date.available2018-03-29T00:45:11Z
dc.identifierJournal Of Global Optimization. Springer, v. 50, n. 2, n. 329, n. 344, 2011.
dc.identifier0925-5001
dc.identifierWOS:000290202900010
dc.identifier10.1007/s10898-010-9584-y
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/81882
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/81882
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1292502
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionNMR experiments provide information from which some of the distances between pairs of hydrogen atoms of a protein molecule can be estimated. Such distances can be exploited in order to identify the three-dimensional conformation of the molecule: this problem is known in the literature as the Molecular Distance Geometry Problem (MDGP). In this paper, we show how an artificial backbone of hydrogens can be defined which allows the reformulation of the MDGP as a combinatorial problem. This is done with the aim of solving the problem by the Branch and Prune (BP) algorithm, which is able to solve it efficiently. Moreover, we show how the real backbone of a protein conformation can be computed by using the coordinates of the hydrogens found by the BP algorithm. Formal proofs of the presented results are provided, as well as computational experiences on a set of instances whose size ranges from 60 to 6000 atoms.
dc.description50
dc.description2
dc.description329
dc.description344
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFrench research agency CNRS
dc.descriptionEcole Polytechnique
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.languageen
dc.publisherSpringer
dc.publisherDordrecht
dc.publisherHolanda
dc.relationJournal Of Global Optimization
dc.relationJ. Glob. Optim.
dc.rightsfechado
dc.rightshttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dc.sourceWeb of Science
dc.subjectDistance geometry
dc.subjectProtein molecules
dc.subjectHydrogen atoms
dc.subjectCombinatorial optimization
dc.subjectBranch and Prune
dc.subjectDistance Geometry Problems
dc.subjectBuildup Algorithm
dc.subjectOptimization
dc.titleOn the computation of protein backbones by using artificial backbones of hydrogens
dc.typeArtículos de revistas


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