Hydration properties of the polyalanines by atomistic molecular dynamics

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dc.citation.volume244
dc.contributor.authorMalaspina, Thaciana [UNIFESP]
dc.contributor.authorOuti, Felipe de Oliveira [UNIFESP]
dc.contributor.authorColherinhas, Guilherme
dc.contributor.authorFileti, Eudes E. [UNIFESP]
dc.coverageAmsterdam
dc.date.accessioned2020-08-04T13:40:06Z
dc.date.available2020-08-04T13:40:06Z
dc.date.issued2017
dc.description.abstractPolyalanine chains have been extensively considered in the context of the development of peptides for self organization of peptide nanostructures. Atomistic molecular dynamics simulations allowed us to analyze the structure and thermodynamics of the hydration of four polyalanines: A(3), A(6), A(9) and A(12). These chains have been considered to interact exactly as lipid in a peptide nanostructure, however our results show that such a view is inaccurate since alanine tails must interact strongly with each other, not only because of the hydrophobic interactions of side chains but also because of their hydrophilic groups. Our results show that the hydration free energy of such chains varies linearly with the length of the polyalanine, is strongly negative and is mostly driven by enthalpy. There is an entropic penalty, however, which is not enough to compensate for the enthalpic gain obtained in the hydration process. (C) 2017 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv Fed Sao Paulo, Inst Ciancia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUniv Fed Goias, CEPAE, Dept Fis, CP 131, BR-74001970 Goiania, Go, Brazil
dc.description.affiliationUnifespUniv Fed Sao Paulo, Inst Ciancia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipCAPES
dc.description.sponsorshipFAPESP
dc.description.sponsorshipCNPq
dc.description.sponsorshipFAPEG
dc.description.sponsorshipIDCAPES: 88887.124960/2014-00
dc.description.sponsorshipIDFAPESP: 2015/12644-5
dc.description.sponsorshipIDCNPq: 306800/2015-2
dc.description.sponsorshipIDCNPq: 401198/2016-2
dc.description.sponsorshipIDFAPEG: 201610267001030
dc.format.extent285-290
dc.identifierhttp://dx.doi.org/10.1016/j.molliq.2017.09.003
dc.identifier.citationJournal Of Molecular Liquids. Amsterdam, v. 244, p. 285-290, 2017.
dc.identifier.doi10.1016/j.molliq.2017.09.003
dc.identifier.issn0167-7322
dc.identifier.urihttps://repositorio.unifesp.br/handle/11600/57294
dc.identifier.wosWOS:000413391000033
dc.language.isoeng
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal Of Molecular Liquids
dc.rightsAcesso restrito
dc.titleHydration properties of the polyalanines by atomistic molecular dynamicsen
dc.typeArtigo
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