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<dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:invenio="http://invenio-software.org/elements/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"><dc:identifier>doi:10.1515/fca-2020-0033</dc:identifier><dc:language>eng</dc:language><dc:creator>Abadias, L</dc:creator><dc:creator>Estrada-Rodriguez, G</dc:creator><dc:creator>Estrada, E</dc:creator><dc:title>Fractional-order susceptible-infected model: definition and applications to the study of covid-19 main protease</dc:title><dc:identifier>ART-2020-118940</dc:identifier><dc:description>We propose a model for the transmission of perturbations across the amino acids of a protein represented as an interaction network. The dynamics consists of a Susceptible-Infected (SI) model based on the Caputo fractional-order derivative. We find an upper bound to the analytical solution of this model which represents the worse-case scenario on the propagation of perturbations across a protein residue network. This upper bound is expressed in terms of Mittag-Leffler functions of the adjacency matrix of the network of inter-amino acids interactions. We then apply this model to the analysis of the propagation of perturbations produced by inhibitors of the main protease of SARS CoV-2. We find that the perturbations produced by strong inhibitors of the protease are propagated far away from the binding site, confirming the long-range nature of intra-protein communication. On the contrary, the weakest inhibitors only transmit their perturbations across a close environment around the binding site. These findings may help to the design of drug candidates against this new coronavirus.</dc:description><dc:date>2020</dc:date><dc:source>http://zaguan.unizar.es/record/130785</dc:source><dc:doi>10.1515/fca-2020-0033</dc:doi><dc:identifier>http://zaguan.unizar.es/record/130785</dc:identifier><dc:identifier>oai:zaguan.unizar.es:130785</dc:identifier><dc:relation>info:eu-repo/grantAgreement/ES/DGA/E26-17R</dc:relation><dc:relation>info:eu-repo/grantAgreement/ES/MCYTS-MTM2016-77710-P</dc:relation><dc:identifier.citation>Fractional Calculus and Applied Analysis 23, 3 (2020), 635-655</dc:identifier.citation><dc:rights>by-nc-nd</dc:rights><dc:rights>http://creativecommons.org/licenses/by-nc-nd/3.0/es/</dc:rights><dc:rights>info:eu-repo/semantics/openAccess</dc:rights></dc:dc>

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