{
  "@graph" : [ {
    "@id" : "http://semantics.gr/authorities/EKT-voc-classifier/1576462243",
    "@type" : "skos:Concept",
    "broader" : "http://semantics.gr/authorities/EKT-voc-classifier/1532468312",
    "closeMatch" : [ "http://semantics.gr/authorities/Frascati/episthmes--hlektronikwn-ypologistwn-", "http://semantics.gr/authorities/LC-gr/hlektronikoi-ypologistes-episthmh-twn-ypologistwn" ],
    "exactMatch" : [ "http://id.loc.gov/authorities/subjects/sh89003285", "http://vocabularies.unesco.org/thesaurus/concept450" ],
    "prefLabel" : [ {
      "@language" : "el",
      "@value" : "Επιστήμη ηλεκτρονικών υπολογιστών"
    }, {
      "@language" : "en",
      "@value" : "Computer Science"
    } ],
    "relatedMatch" : [ "http://semantics.gr/authorities/LC-gr/plhroforikh", "http://vocabularies.unesco.org/thesaurus/mt5.40" ]
  }, {
    "@id" : "http://semantics.gr/authorities/EKT-voc-classifier/1776219804",
    "@type" : "skos:Concept",
    "broader" : "http://semantics.gr/authorities/EKT-voc-classifier/372415443",
    "closeMatch" : "http://semantics.gr/authorities/LC-gr/fysikh-genika",
    "exactMatch" : [ "http://semantics.gr/authorities/EKT-voc/1776219804", "http://id.loc.gov/authorities/subjects/sh85101653", "http://vocabularies.unesco.org/thesaurus/concept132", "http://semantics.gr/authorities/Frascati/fysikh-", "http://semantics.gr/authorities/ekt-unesco/1869607832" ],
    "narrowMatch" : [ "http://semantics.gr/authorities/EKT-voc/1646319456", "http://semantics.gr/authorities/EKT-voc/1775812676", "http://semantics.gr/authorities/EKT-voc/461283328", "http://semantics.gr/authorities/EKT-voc/671405719" ],
    "narrower" : [ "http://semantics.gr/authorities/EKT-voc-classifier/1636838718", "http://semantics.gr/authorities/EKT-voc-classifier/1573636727", "http://semantics.gr/authorities/EKT-voc-classifier/1421579694", "http://semantics.gr/authorities/EKT-voc-classifier/947481908", "http://semantics.gr/authorities/EKT-voc-classifier/127339766", "http://semantics.gr/authorities/EKT-voc-classifier/1486793204", "http://semantics.gr/authorities/EKT-voc-classifier/1533055009", "http://semantics.gr/authorities/EKT-voc-classifier/809751916", "http://semantics.gr/authorities/EKT-voc-classifier/424254444", "http://semantics.gr/authorities/EKT-voc-classifier/125843488", "http://semantics.gr/authorities/EKT-voc-classifier/1595883340" ],
    "note" : {
      "@language" : "en",
      "@value" : "Frascati 42"
    },
    "prefLabel" : [ {
      "@language" : "el",
      "@value" : "Φυσική"
    }, {
      "@language" : "en",
      "@value" : "Physical sciences"
    } ]
  }, {
    "@id" : "http://semantics.gr/authorities/EKT-voc-classifier/2093906231",
    "@type" : "skos:Concept",
    "broader" : "http://semantics.gr/authorities/EKT-voc-classifier/372415443",
    "exactMatch" : [ "http://vocabularies.unesco.org/thesaurus/mt2.70", "http://id.loc.gov/authorities/subjects/sh85014203", "http://semantics.gr/authorities/ekt-unesco/1557599901", "http://semantics.gr/authorities/EKT-voc/2093906231", "http://semantics.gr/authorities/Frascati/biologikes-episthmes-" ],
    "narrowMatch" : [ "http://semantics.gr/authorities/EKT-voc/1251972384", "http://semantics.gr/authorities/EKT-voc/924420000", "http://semantics.gr/authorities/EKT-voc/1506618712" ],
    "narrower" : [ "http://semantics.gr/authorities/EKT-voc-classifier/1220948595", "http://semantics.gr/authorities/EKT-voc-classifier/310644053", "http://semantics.gr/authorities/EKT-voc-classifier/1328079014", "http://semantics.gr/authorities/EKT-voc-classifier/1506038149", "http://semantics.gr/authorities/EKT-voc-classifier/64475998", "http://semantics.gr/authorities/EKT-voc-classifier/1884347268", "http://semantics.gr/authorities/EKT-voc-classifier/1879170508", "http://semantics.gr/authorities/EKT-voc-classifier/720262180", "http://semantics.gr/authorities/EKT-voc-classifier/1222925350", "http://semantics.gr/authorities/EKT-voc-classifier/1596304403", "http://semantics.gr/authorities/EKT-voc-classifier/1741805564", "http://semantics.gr/authorities/EKT-voc-classifier/825634792", "http://semantics.gr/authorities/EKT-voc-classifier/593145814", "http://semantics.gr/authorities/EKT-voc-classifier/1365405261", "http://semantics.gr/authorities/EKT-voc-classifier/176429259", "http://semantics.gr/authorities/EKT-voc-classifier/668013742", "http://semantics.gr/authorities/EKT-voc-classifier/577051391", "http://semantics.gr/authorities/EKT-voc-classifier/2054139896", "http://semantics.gr/authorities/EKT-voc-classifier/1067016597" ],
    "note" : {
      "@language" : "en",
      "@value" : "Frascati 42"
    },
    "prefLabel" : [ {
      "@language" : "el",
      "@value" : "Βιολογία"
    }, {
      "@language" : "en",
      "@value" : "Biological sciences"
    } ]
  }, {
    "@id" : "http://semantics.gr/authorities/openarchives-item-types/Journal-part",
    "@type" : "skos:Concept",
    "broader" : "http://semantics.gr/authorities/openarchives-item-types/Issue-segment",
    "prefLabel" : [ {
      "@language" : "en",
      "@value" : "Publication in journal"
    }, {
      "@language" : "el",
      "@value" : "Δημοσίευση σε περιοδικό"
    } ]
  }, {
    "@id" : "http://semantics.gr/authorities/openarchives-item-types/Scientific-article",
    "@type" : "skos:Concept",
    "broader" : "http://semantics.gr/authorities/openarchives-item-types/arthro",
    "prefLabel" : [ {
      "@language" : "en",
      "@value" : "Scientific article"
    }, {
      "@language" : "el",
      "@value" : "Επιστημονικό άρθρο"
    } ]
  }, {
    "@id" : "https://www.openarchives.gr/aggregator-openarchives/edm/aggregation/provider/000024-10442_12562%231",
    "@type" : "ore:Aggregation",
    "aggregatedCHO" : "https://www.openarchives.gr/aggregator-openarchives/edm/helios/000024-10442_12562",
    "dataProvider" : "Εθνικό Ίδρυμα Ερευνών (ΕΙΕ)",
    "isShownAt" : "https://helios.eie.gr/helios/handle/10442/12562",
    "object" : "https://helios.eie.gr//helios/image/cc/inc.png",
    "provider" : "Greek Aggregator OpenArchives.gr | National Documentation Centre (EKT)"
  }, {
    "@id" : "https://www.openarchives.gr/aggregator-openarchives/edm/helios/000024-10442_12562",
    "@type" : "edm:ProvidedCHO",
    "creator" : [ "Μαυρομούστακος, Θωμάς", "Tzoupis, Haralambos", "Durdagi, Serdar", "Mouchlis, Varnavas", "Παπαδόπουλος, Μάνθος Γ.", "Leonis, Georgios" ],
    "description" : [ "The objectives of this study include the design of a series of novel fullerene-based inhibitors for HIV-1 protease (HIV-1 PR), by employing two strategies that can also be applied to the design of inhibitors for any other target. Additionally, the interactions which contribute to the observed exceptionally high binding free energies were analyzed. In particular, we investigated: (1) hydrogen bonding (H-bond) interactions between specific fullerene derivatives and the protease, (2) the regions of HIV-1 PR that play a significant role in binding, (3) protease changes upon binding and (4) various contributions to the binding free energy, in order to identify the most significant of them. This study has been performed by employing a docking technique, two 3D-QSAR models, molecular dynamics (MD) simulations and the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method. Our computed binding free energies are in satisfactory agreement with the experimental results. The suitability of specific fullerene derivatives as drug candidates was further enhanced, after ADMET (absorption, distribution, metabolism, excretion and toxicity) properties have been estimated to be promising. The outcomes of this study revealed important protein-ligand interaction patterns that may lead towards the development of novel, potent HIV-1 PR inhibitors.", "Dordrecht" ],
    "format" : [ "959-976", "Adobe PDF" ],
    "identifier" : [ "0920-654X", "https://hdl.handle.net/10442/12562", "10.1007/s10822-011-9475-4" ],
    "language" : "eng",
    "publisher" : "Springer",
    "relation" : "http://www.springerlink.com/openurl.asp?genre=journal&issn=0920-654X",
    "rights" : [ {
      "@language" : "en",
      "@value" : "© SPRINGER"
    }, "© SPRINGER", {
      "@id" : "https://rightsstatements.org/page/InC/1.0/?language=en"
    } ],
    "source" : "Journal of Computer-aided Molecular Design (merged with Perspectives in Drug Discovery and Design)",
    "subject" : [ "Molecular dynamics", {
      "@id" : "http://semantics.gr/authorities/EKT-voc-classifier/1576462243"
    }, "Computer Science, Interdisciplinary Applications", {
      "@id" : "http://semantics.gr/authorities/EKT-voc-classifier/2093906231"
    }, {
      "@id" : "http://semantics.gr/authorities/EKT-voc-classifier/1776219804"
    }, "HIV-1 PR", "Fullerenes", "Biophysics", "QSAR", "MM-PBSA" ],
    "title" : "Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations",
    "type" : [ "http://semantics.gr/authorities/openarchives-item-types/Journal-part", "http://semantics.gr/authorities/openarchives-item-types/Scientific-article" ],
    "dc:type" : "Άρθρο σε επιστημονικό περιοδικό",
    "created" : "2011-10"
  } ],
  "@context" : {
    "broader" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#broader",
      "@type" : "@id"
    },
    "prefLabel" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#prefLabel"
    },
    "relatedMatch" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#relatedMatch",
      "@type" : "@id"
    },
    "exactMatch" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#exactMatch",
      "@type" : "@id"
    },
    "closeMatch" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#closeMatch",
      "@type" : "@id"
    },
    "language" : {
      "@id" : "http://purl.org/dc/elements/1.1/language"
    },
    "type" : {
      "@id" : "http://purl.org/dc/elements/1.1/type",
      "@type" : "@id"
    },
    "creator" : {
      "@id" : "http://purl.org/dc/elements/1.1/creator"
    },
    "subject" : {
      "@id" : "http://purl.org/dc/elements/1.1/subject"
    },
    "description" : {
      "@id" : "http://purl.org/dc/elements/1.1/description"
    },
    "rights" : {
      "@id" : "http://purl.org/dc/elements/1.1/rights"
    },
    "source" : {
      "@id" : "http://purl.org/dc/elements/1.1/source"
    },
    "identifier" : {
      "@id" : "http://purl.org/dc/elements/1.1/identifier"
    },
    "relation" : {
      "@id" : "http://purl.org/dc/elements/1.1/relation",
      "@type" : "@id"
    },
    "format" : {
      "@id" : "http://purl.org/dc/elements/1.1/format"
    },
    "publisher" : {
      "@id" : "http://purl.org/dc/elements/1.1/publisher"
    },
    "title" : {
      "@id" : "http://purl.org/dc/elements/1.1/title"
    },
    "created" : {
      "@id" : "http://purl.org/dc/terms/created"
    },
    "note" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#note"
    },
    "narrower" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#narrower",
      "@type" : "@id"
    },
    "narrowMatch" : {
      "@id" : "http://www.w3.org/2004/02/skos/core#narrowMatch",
      "@type" : "@id"
    },
    "provider" : {
      "@id" : "http://www.europeana.eu/schemas/edm/provider"
    },
    "object" : {
      "@id" : "http://www.europeana.eu/schemas/edm/object",
      "@type" : "@id"
    },
    "isShownAt" : {
      "@id" : "http://www.europeana.eu/schemas/edm/isShownAt",
      "@type" : "@id"
    },
    "dataProvider" : {
      "@id" : "http://www.europeana.eu/schemas/edm/dataProvider"
    },
    "aggregatedCHO" : {
      "@id" : "http://www.europeana.eu/schemas/edm/aggregatedCHO",
      "@type" : "@id"
    },
    "ore" : "http://www.openarchives.org/ore/terms/",
    "owl" : "http://www.w3.org/2002/07/owl#",
    "svcs" : "http://rdfs.org/sioc/services#",
    "skos" : "http://www.w3.org/2004/02/skos/core#",
    "rdfs" : "http://www.w3.org/2000/01/rdf-schema#",
    "rdaGr2" : "http://rdvocab.info/ElementsGr2/",
    "edm" : "http://www.europeana.eu/schemas/edm/",
    "ekt" : "https://www.semantics.gr/authorities/schemanamespaces/ekt#",
    "doap" : "http://usefulinc.com/ns/doap#",
    "rdf" : "http://www.w3.org/1999/02/22-rdf-syntax-ns#",
    "xalan" : "http://xml.apache.org/xalan",
    "dcterms" : "http://purl.org/dc/terms/",
    "wgs84_pos" : "http://www.w3.org/2003/01/geo/wgs84_pos#",
    "foaf" : "http://xmlns.com/foaf/0.1/",
    "crm" : "http://www.cidoc-crm.org/rdfs/cidoc_crm_v5.0.2_english_label.rdfs#",
    "dc" : "http://purl.org/dc/elements/1.1/"
  }
}