<> <http://www.w3.org/2000/01/rdf-schema#comment> "The repository administrator has not yet configured an RDF license."^^<http://www.w3.org/2001/XMLSchema#string> .
<> <http://xmlns.com/foaf/0.1/primaryTopic> <https://discovery.ucl.ac.uk/id/eprint/10185650> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/AcademicArticle> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Article> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/title> "Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/abstract> "A metadynamics protocol is presented to characterize the binding and unbinding of peptide ligands to class A G-protein-coupled receptors (GPCRs). The protocol expands on the one previously presented for binding and unbinding small-molecule ligands to class A GPCRs and accounts for the more demanding nature of the peptide binding-unbinding process. It applies to almost all class A GPCRs. Exemplary simulations are described for subtypes Y1R, Y2R, and Y4R of the neuropeptide Y receptor family, vasopressin binding to the vasopressin V2 receptor (V2R), and oxytocin binding to the oxytocin receptor (OTR). Binding free energies and the positions of alternative binding sites are presented and, where possible, compared with the experiment."^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/date> "2024-01-08" .
<https://discovery.ucl.ac.uk/id/document/1684529> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Document> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/volume> "64" .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/issue> "1" .
<https://discovery.ucl.ac.uk/id/org/ext-1244e148157e9e53235f35b3c8963273> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Organization> .
<https://discovery.ucl.ac.uk/id/org/ext-1244e148157e9e53235f35b3c8963273> <http://xmlns.com/foaf/0.1/name> "American Chemical Society"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/publisher> <https://discovery.ucl.ac.uk/id/org/ext-1244e148157e9e53235f35b3c8963273> .
<https://discovery.ucl.ac.uk/id/publication/ext-15499596> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Collection> .
<https://discovery.ucl.ac.uk/id/publication/ext-15499596> <http://xmlns.com/foaf/0.1/name> "Journal of Chemical Information and Modeling"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/isPartOf> <https://discovery.ucl.ac.uk/id/publication/ext-15499596> .
<https://discovery.ucl.ac.uk/id/publication/ext-15499596> <http://www.w3.org/2002/07/owl#sameAs> <urn:issn:15499596> .
<https://discovery.ucl.ac.uk/id/publication/ext-15499596> <http://purl.org/ontology/bibo/issn> "15499596" .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/status> <http://purl.org/ontology/bibo/status/published> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-7e79b64a9cd4fe2827a9794b9e4b96e7> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10185650#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10185650#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_1> <https://discovery.ucl.ac.uk/id/person/ext-7e79b64a9cd4fe2827a9794b9e4b96e7> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-ca325cd203966bd0a6e430733fb877bd> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10185650#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10185650#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_2> <https://discovery.ucl.ac.uk/id/person/ext-ca325cd203966bd0a6e430733fb877bd> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-c5a7e376575c941a39610903303a79ea> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10185650#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10185650#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_3> <https://discovery.ucl.ac.uk/id/person/ext-c5a7e376575c941a39610903303a79ea> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-970e166337019113c1e0484b66ce68e4> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10185650#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10185650#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_4> <https://discovery.ucl.ac.uk/id/person/ext-970e166337019113c1e0484b66ce68e4> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-39e25009e68578860512f13dfa24fb02> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10185650#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10185650#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_5> <https://discovery.ucl.ac.uk/id/person/ext-39e25009e68578860512f13dfa24fb02> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-06882be9c7f4ca0acee26f53ccc54b68> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10185650#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10185650#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_6> <https://discovery.ucl.ac.uk/id/person/ext-06882be9c7f4ca0acee26f53ccc54b68> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-f06f9bcb07c66c790144354781835e7c> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10185650#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10185650#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_7> <https://discovery.ucl.ac.uk/id/person/ext-f06f9bcb07c66c790144354781835e7c> .
<https://discovery.ucl.ac.uk/id/person/ext-970e166337019113c1e0484b66ce68e4> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-970e166337019113c1e0484b66ce68e4> <http://xmlns.com/foaf/0.1/givenName> "Chiara"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-970e166337019113c1e0484b66ce68e4> <http://xmlns.com/foaf/0.1/familyName> "Cabrele"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-970e166337019113c1e0484b66ce68e4> <http://xmlns.com/foaf/0.1/name> "Chiara Cabrele"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ca325cd203966bd0a6e430733fb877bd> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-ca325cd203966bd0a6e430733fb877bd> <http://xmlns.com/foaf/0.1/givenName> "Eva"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ca325cd203966bd0a6e430733fb877bd> <http://xmlns.com/foaf/0.1/familyName> "Plut"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ca325cd203966bd0a6e430733fb877bd> <http://xmlns.com/foaf/0.1/name> "Eva Plut"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f06f9bcb07c66c790144354781835e7c> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-f06f9bcb07c66c790144354781835e7c> <http://xmlns.com/foaf/0.1/givenName> "Timothy"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f06f9bcb07c66c790144354781835e7c> <http://xmlns.com/foaf/0.1/familyName> "Clark"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f06f9bcb07c66c790144354781835e7c> <http://xmlns.com/foaf/0.1/name> "Timothy Clark"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-06882be9c7f4ca0acee26f53ccc54b68> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-06882be9c7f4ca0acee26f53ccc54b68> <http://xmlns.com/foaf/0.1/givenName> "Francesco L"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-06882be9c7f4ca0acee26f53ccc54b68> <http://xmlns.com/foaf/0.1/familyName> "Gervasio"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-06882be9c7f4ca0acee26f53ccc54b68> <http://xmlns.com/foaf/0.1/name> "Francesco L Gervasio"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-7e79b64a9cd4fe2827a9794b9e4b96e7> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-7e79b64a9cd4fe2827a9794b9e4b96e7> <http://xmlns.com/foaf/0.1/givenName> "Jacqueline C"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-7e79b64a9cd4fe2827a9794b9e4b96e7> <http://xmlns.com/foaf/0.1/familyName> "Calderón"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-7e79b64a9cd4fe2827a9794b9e4b96e7> <http://xmlns.com/foaf/0.1/name> "Jacqueline C Calderón"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-c5a7e376575c941a39610903303a79ea> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-c5a7e376575c941a39610903303a79ea> <http://xmlns.com/foaf/0.1/givenName> "Max"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-c5a7e376575c941a39610903303a79ea> <http://xmlns.com/foaf/0.1/familyName> "Keller"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-c5a7e376575c941a39610903303a79ea> <http://xmlns.com/foaf/0.1/name> "Max Keller"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-39e25009e68578860512f13dfa24fb02> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-39e25009e68578860512f13dfa24fb02> <http://xmlns.com/foaf/0.1/givenName> "Oliver"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-39e25009e68578860512f13dfa24fb02> <http://xmlns.com/foaf/0.1/familyName> "Reiser"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-39e25009e68578860512f13dfa24fb02> <http://xmlns.com/foaf/0.1/name> "Oliver Reiser"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/EPrint> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/ArticleEPrint> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/terms/isPartOf> <https://discovery.ucl.ac.uk/id/repository> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1684529> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1684529> <http://www.w3.org/2000/01/rdf-schema#label> "Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors (Text)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://purl.org/dc/elements/1.1/hasVersion> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://eprints.org/ontology/hasAccepted> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1684529> <http://eprints.org/ontology/hasFile> <https://discovery.ucl.ac.uk/id/eprint/10185650/1/accepted.pdf> .
<https://discovery.ucl.ac.uk/id/document/1684529> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/eprint/10185650/1/accepted.pdf> .
<https://discovery.ucl.ac.uk/id/eprint/10185650/1/accepted.pdf> <http://www.w3.org/2000/01/rdf-schema#label> "accepted.pdf"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1691197> .
<https://discovery.ucl.ac.uk/id/document/1691197> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1691197> <http://www.w3.org/2000/01/rdf-schema#label> "Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1691197> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691197> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691197> <http://eprints.org/relation/isIndexCodesVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1691198> .
<https://discovery.ucl.ac.uk/id/document/1691198> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1691198> <http://www.w3.org/2000/01/rdf-schema#label> "Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1691198> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691198> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691198> <http://eprints.org/relation/islightboxThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1691199> .
<https://discovery.ucl.ac.uk/id/document/1691199> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1691199> <http://www.w3.org/2000/01/rdf-schema#label> "Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1691199> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691199> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691199> <http://eprints.org/relation/ispreviewThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1691200> .
<https://discovery.ucl.ac.uk/id/document/1691200> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1691200> <http://www.w3.org/2000/01/rdf-schema#label> "Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1691200> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691200> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691200> <http://eprints.org/relation/ismediumThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1691201> .
<https://discovery.ucl.ac.uk/id/document/1691201> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1691201> <http://www.w3.org/2000/01/rdf-schema#label> "Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1691201> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691201> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/document/1691201> <http://eprints.org/relation/issmallThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1684529> .
<https://discovery.ucl.ac.uk/id/eprint/10185650> <http://www.w3.org/2000/01/rdf-schema#seeAlso> <https://discovery.ucl.ac.uk/id/eprint/10185650/> .
<https://discovery.ucl.ac.uk/id/eprint/10185650/> <http://purl.org/dc/elements/1.1/title> "HTML Summary of #10185650 \n\nExtended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors\n\n" .
<https://discovery.ucl.ac.uk/id/eprint/10185650/> <http://purl.org/dc/elements/1.1/format> "text/html" .
<https://discovery.ucl.ac.uk/id/eprint/10185650/> <http://xmlns.com/foaf/0.1/primaryTopic> <https://discovery.ucl.ac.uk/id/eprint/10185650> .