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dc.contributor.authorBonome, Emma Letizia
dc.contributor.authorLepore, Rosalba
dc.contributor.authorRaimondo, Domenico
dc.contributor.authorCecconi, Fabio
dc.contributor.authorTramontano, Anna
dc.contributor.authorChinappi, Mauro
dc.date.accessioned2016-02-25T13:43:43Z
dc.date.available2016-02-25T13:43:43Z
dc.date.issued2015-05-07
dc.identifier.citationBonome EL, Lepore R, Raimondo D, Cecconi F, Tramontano A, et al. (2015) Multistep Current Signal in Protein Translocation through Graphene Nanopores. J Phys Chem B 119: 5815–5823. Available: http://dx.doi.org/10.1021/acs.jpcb.5b02172.
dc.identifier.issn1520-6106
dc.identifier.issn1520-5207
dc.identifier.pmid25866995
dc.identifier.doi10.1021/acs.jpcb.5b02172
dc.identifier.urihttp://hdl.handle.net/10754/598919
dc.description.abstract© 2015 American Chemical Society. In nanopore sensing experiments, the properties of molecules are probed by the variation of ionic currents flowing through the nanopore. In this context, the electronic properties and the single-layer thickness of graphene constitute a major advantage for molecule characterization. Here we analyze the translocation pathway of the thioredoxin protein across a graphene nanopore, and the related ionic currents, by integrating two nonequilibrium molecular dynamics methods with a bioinformatic structural analysis. To obtain a qualitative picture of the translocation process and to identify salient features we performed unsupervised structural clustering on translocation conformations. This allowed us to identify some specific and robust translocation intermediates, characterized by significantly different ionic current flows. We found that the ion current strictly anticorrelates with the amount of pore occupancy by thioredoxin residues, providing a putative explanation of the multilevel current scenario observed in recently published translocation experiments.
dc.description.sponsorshipThis research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia and of the CINECA (GRAPUNA project). Funding: KAUST Award No. KUK-I1-012-43 made by King Abdullah University of Science and Technology (KAUST).
dc.publisherAmerican Chemical Society (ACS)
dc.titleMultistep Current Signal in Protein Translocation through Graphene Nanopores
dc.typeArticle
dc.identifier.journalThe Journal of Physical Chemistry B
dc.contributor.institutionUniversita degli Studi di Roma La Sapienza, Rome, Italy
dc.contributor.institutionIstituto Dei Sistemi Complessi, Rome, Rome, Italy
dc.contributor.institutionIstituto Italiano di Tecnologia, Genoa, Italy
kaust.grant.numberKUK-I1-012-43


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