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dc.contributor.authorTriguero Enguídanos, Jordi
dc.contributor.authorZanuy Gomara, David
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.date.accessioned2018-10-19T10:26:48Z
dc.date.available2019-09-06T00:25:43Z
dc.date.issued2018-09-06
dc.identifier.citationTriguero, J., Zanuy, D., Aleman, C. Impact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors. "CHEMISTRYSELECT", 6 Setembre 2018, vol. 3, núm. 33, p. 9714-9724.
dc.identifier.issn2365-6549
dc.identifier.urihttp://hdl.handle.net/2117/122658
dc.description.abstractBiocapacitors constructed by combining lysozyme (LYZ) and poly(3,4-ethylenedioxythiophene) (PEDOT) retained the bactericidal activity of the protein when this was encapsulated within the polymeric matrix but lost the antimicrobial behaviour when the LYZ was adsorbed onto the polymer. In this work we use atomistic Molecular Dynamics simulations to examine the influence of protein···polymer interactions in the bactericidal activity of LYZ-containing biocapacitors. Results show that the anisotropic forces exerted by oxidized PEDOT chains on the adsorbed protein induce small structural changes that locally affect at the active centre, breaking the intra-residue interactions associated with the antibacterial mechanism. Conversely, isotropic polymer···protein interactions in biocapacitors with encapsulated LYZ do not affect the stability of the active centre. These observations suggest that the strong repulsive or attractive forces between p-doped polymer chains and the positively or negatively charged LYZ residues, respectively, are the only ones responsible for the protein activity.
dc.format.extent11 p.
dc.language.isoeng
dc.subjectÀrees temàtiques de la UPC::Enginyeria química
dc.subject.lcshAdsorption
dc.subject.lcshConducting polymers
dc.subject.lcshMolecular dynamics
dc.subject.otherAdsorption Conducting polymer Encapsulation Molecular dynamics Protein model
dc.titleImpact of protein-polymer interactions in the antimicrobial activity of lysozyme/poly(3,4-ethylenedioxythiophene) biocapacitors
dc.typeArticle
dc.subject.lemacAdsorció
dc.subject.lemacPolímers conductors
dc.subject.lemacDinàmica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies
dc.identifier.doi10.1002/slct.201801956
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201801956
dc.rights.accessOpen Access
local.identifier.drac23390739
dc.description.versionPostprint (author's final draft)
local.citation.authorTriguero, J.; Zanuy, D.; Aleman, C.
local.citation.publicationNameCHEMISTRYSELECT
local.citation.volume3
local.citation.number33
local.citation.startingPage9714
local.citation.endingPage9724


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