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dc.contributor.authorGarcía Giménez, Elena
dc.contributor.authorAlcaraz, Antonio
dc.contributor.authorAguilella-Arzo, Marcel
dc.contributor.authorAguilella, Vicente
dc.date.accessioned2016-04-25T09:10:52Z
dc.date.available2016-04-25T09:10:52Z
dc.date.issued2015-06
dc.identifier.citationGARCÍA-GIMÉNEZ, Elena, et al. Selectivity of Protein Ion Channels and the Role of Buried Charges. Analytical Solutions, Numerical Calculations, and MD Simulations. The Journal of Physical Chemistry B, 2015, vol. 119, no 27, p. 8475-8479.ca_CA
dc.identifier.urihttp://hdl.handle.net/10234/158927
dc.description.abstractThe preference of large protein ion channels for cations or anions is mainly determined by the electrostatic interactions of mobile ions with charged residues of the protein. Here we discuss the widely spread paradigm that the charges determining the channel selectivity are only those that can be considered solvent-accessible because of their location near the permeation pathways of ions and water molecules. Theoretical predictions for the electric potential and average ion densities inside the pore are presented using several approaches of increasing resolution: from analytical and numerical solutions of electrostatic equations in a model channel up to all-atom molecular dynamics simulations and continuum electrostatic calculations performed in a particular biological channel, the bacterial porin OmpF. The results highlight the role of protein dieletric properties and the importance of the initial choice of the residue ionization states in the understanding of the molecular basis of large channel selectivity irrespective of the level of resolution of the computational approach used.ca_CA
dc.description.sponsorShipWe acknowledge support from the Spanish Ministry of Economy and Competitiveness (MINECO Project FIS2013- 40473-P), Generalitat Valenciana (Prometeo 2012/069), and Fundacio ́ Caixa Castello ́ -Bancaixa (Projects No. P1-1B2012-03 and P1-1B2012-16).ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherAmerican Chemical Societyca_CA
dc.relation.isPartOfJ. Phys. Chem. B, 2015, 119 (27)ca_CA
dc.rightsCopyright © 2015 American Chemical Societyca_CA
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/*
dc.subjectIonsca_CA
dc.subjectProteinsca_CA
dc.subjectChannel selectivityca_CA
dc.subjectBiological channelsca_CA
dc.titleSelectivity of Protein Ion Channels and the Role of Buried Charges. Analytical Solutions, Numerical Calculations, and MD Simulationsca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttp://dx.doi.org/10.1021/acs.jpcb.5b03547
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessca_CA
dc.relation.publisherVersionhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b03547ca_CA
dc.type.versioninfo:eu-repo/semantics/publishedVersion


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