{"dcterms:modified":"2024-03-19","dcterms:creator":"DataverseNO","@type":"ore:ResourceMap","@id":"https://dataverse.no/api/datasets/export?exporter=OAI_ORE&persistentId=https://doi.org/10.18710/VITGV3","ore:describes":{"software":[{"citation:softwareName":"Gaussian 16","citation:softwareVersion":"B.01"},{"citation:softwareName":"CREST","citation:softwareVersion":"2.8"},{"citation:softwareName":"ORCA","citation:softwareVersion":"5.0"},{"citation:softwareName":"Python","citation:softwareVersion":"3.7.4"}],"author":[{"citation:authorName":"Eikås, Karolina Di Remigio","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0003-3035-2018"},{"citation:authorName":"Ruud, Kenneth","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0003-1006-8482"},{"citation:authorName":"Beerepoot, Maarten T. P.","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0003-3976-9223"}],"citation:datasetContact":{"citation:datasetContactName":"Eikås, Karolina Solheimslid","citation:datasetContactAffiliation":"UiT The Arctic University of Norway","citation:datasetContactEmail":"karolina.s.eikas@uit.no"},"grantNumber":[{"citation:grantNumberAgency":"The Research Council of Norway","citation:grantNumberValue":"262695"},{"citation:grantNumberAgency":"The Research Council of Norway","citation:grantNumberValue":"269425"},{"citation:grantNumberAgency":"The Norwegian Metacenter for Computational Science","citation:grantNumberValue":"nn4654k"}],"citation:dateOfCollection":{"citation:dateOfCollectionStart":"2018-06-01","citation:dateOfCollectionEnd":"2021-12-01"},"citation:dsDescription":{"citation:dsDescriptionValue":"This dataset contains output files for a conformational search (CREST 2.8),\noptimized geometries, frequencies and Vibrational Circular Dichroism (VCD) properties (Gaussian 16 Rev. B.01)\nfor the seven molecules cyclo(Ala-bAla-Ala-bAla), Cyclo(Ala-bAla-Pro-bAla),\nCyclo(Pro-bAla-Pro-bAla), Cyclo(Boc-Cys-Pro-Gly-Cys-OMe),\nCyclo(Boc-Cys-Pro-L-Leu-Cys-OMe), Cyclo(Boc-Cys-Pro-R-Leu-Cys-OMe) and\nCyclo(Phe-D-Pro-Gly-Arg-Gly-Asp). \n\nThe conformational search is done with CREST\nwhile the rest is done with GAUSSIAN 16. For more information about the\ncomputational protocols used to generate the data, please see the journal\narticle.\n\nFor Cyclo(Boc-Cys-Pro-R-Leu-Cys-OMe) the geometry of the transition state\nbetween conformers is identified with a NEB-TS calculations using the ORCA 5.0\nsoftware, while the frequencies and energies are calculated with Gaussian 16\nRev. B.01.\n\n\nSome of the zip files are large and we recommend to download with URL, see \"Download via URL\" here:\nhttps://guides.dataverse.org/en/5.6/user/find-use-data.html#downloading-via-url","citation:dsDescriptionDate":"2021-09-29"},"citation:keyword":[{"citation:keywordValue":"Cyclic Peptides"},{"citation:keywordValue":"Vibrational Circular Dichroism"},{"citation:keywordValue":"Conformational search"},{"citation:keywordValue":"Chiroptical Spectroscopy"}],"publication":{"publicationCitation":"Karolina Di Remigio Eikås, Maarten T. P. Beerepoot, and Kenneth Ruud, A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides, The Journal of Physical Chemistry A 2022 126 (32), 5458-5471 DOI: 10.1021/acs.jpca.2c02953","publicationIDType":"doi","publicationIDNumber":"10.1021/acs.jpca.2c02953","publicationURL":"https://doi.org/10.1021/acs.jpca.2c02953"},"citation:producer":{"citation:producerName":"UiT The Arctic University of Norway","citation:producerAbbreviation":"UiT","citation:producerURL":"https://en.uit.no/"},"citation:distributor":{"citation:distributorName":"UiT The Arctic University of Norway","citation:distributorAffiliation":"UiT The Arctic University of Norway","citation:distributorURL":"https://dataverse.no/dataverse/uit"},"citation:productionPlace":"Tromsø, Norway","dateOfDeposit":"2021-09-29","title":"Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides","language":"English","citation:depositor":"Eikås, Karolina Solheimslid","citation:productionDate":"2018-06-01","kindOfData":"program source code, process-produced data","subject":"Chemistry","@id":"https://doi.org/10.18710/VITGV3","@type":["ore:Aggregation","schema:Dataset"],"schema:version":"1.1","schema:name":"Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides","schema:dateModified":"Wed Nov 01 12:49:21 GMT 2023","schema:datePublished":"2022-04-29","schema:license":"http://creativecommons.org/publicdomain/zero/1.0","dvcore:fileTermsOfAccess":{"dvcore:fileRequestAccess":true},"schema:includedInDataCatalog":"DataverseNO","schema:isPartOf":{"schema:name":"UiT The Arctic University of Norway","@id":"https://dataverse.no/dataverse/uit","schema:description":"Looking for TROLLing? Click here: https://trolling.uit.no/","schema:isPartOf":{"schema:name":"DataverseNO","@id":"https://dataverse.no/dataverse/root"}},"ore:aggregates":[{"schema:name":"00_ReadMe.txt","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/SK6FCI","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/SK6FCI","@type":"ore:AggregatedResource","schema:fileFormat":"text/plain","dvcore:filesize":9148,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17e7c982e93-a54ff5ce84ca","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"26a1115152121d27047498b050bd92d8"}},{"schema:name":"01_overview-tree-files.txt","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/GVHTZT","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/GVHTZT","@type":"ore:AggregatedResource","schema:fileFormat":"text/plain","dvcore:filesize":1179952,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17e8ce3e4a7-482e40e2b499","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"8a2e879af4e6ffbdb091b850057a162c"}},{"schema:name":"02_boltzmann-all-molecules-G-H.csv","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/9IKPAN","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/9IKPAN","@type":"ore:AggregatedResource","schema:fileFormat":"text/csv","dvcore:filesize":7196,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbd2d00a1-00e29abb6603","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"74750e359d2785155756ac246f4c882c"}},{"schema:description":"","schema:name":"1a-cyclo-ala-bala-ala-bala.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/ZG1NOS","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/ZG1NOS","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":361933093,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbc9711a9-50e839e3ac4c","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"d19596898bde96678ead05623a85f4f0"}},{"schema:description":"","schema:name":"1b-cyclo-ala-bala-pro-bala.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/MHAKFD","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/MHAKFD","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":107511151,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbc97b5e9-67eaab10216d","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"597dabacc0894c30f12cc5d316573b35"}},{"schema:description":"","schema:name":"1c-cyclo-pro-bala-pro-bala.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/GMMMHL","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/GMMMHL","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":121799515,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbc985e19-720919588095","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"fdd042425dc7e3a203453c06b7fa1c86"}},{"schema:description":"","schema:name":"2a-cyclo-boc-cys-pro-gly-cys-ome.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/0DLNRO","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/0DLNRO","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":24761091418,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbca2ab05-e63b9d3a6766","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"146e5a4e54eeae9452db1e0488eb7fcd"}},{"schema:description":"","schema:name":"2b-cyclo-boc-cys-pro-lleu-cys-ome.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/BF2FWT","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/BF2FWT","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":1179356538,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbd09f8bc-52ec7a7f2b27","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"569c7abc56326931468572cbb68950ad"}},{"schema:description":"","schema:name":"2c-cyclo-boc-cys-pro-rleu-cys-ome.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/TO6DWR","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/TO6DWR","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":4464939346,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbd0eddc3-d5e0db717ef2","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"ff6b2754fd366ab9f9ce86c90bfa0c4a"}},{"schema:description":"","schema:name":"3-cyclo-phe-pro-gly-arg-gly-asp.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/SLZQGH","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/SLZQGH","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":2605877318,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17e8cd4bde8-8dcbe8c73db8","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"0b67b89163e1b070592af983bfaceac7"}},{"schema:description":"","schema:name":"scripts.zip","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":2940,"@id":"doi:10.18710/VITGV3/GOQ6HF","schema:sameAs":"https://dataverse.no/api/access/datafile/:persistentId?persistentId=doi:10.18710/VITGV3/GOQ6HF","@type":"ore:AggregatedResource","schema:fileFormat":"application/zip","dvcore:filesize":13055,"dvcore:storageIdentifier":"S3://2002-yellow-dataverseno:17dbd2a737f-db063d807670","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"430fefc43c2e87d8de26de2e16fafaa6"}}],"schema:hasPart":["doi:10.18710/VITGV3/SK6FCI","doi:10.18710/VITGV3/GVHTZT","doi:10.18710/VITGV3/9IKPAN","doi:10.18710/VITGV3/ZG1NOS","doi:10.18710/VITGV3/MHAKFD","doi:10.18710/VITGV3/GMMMHL","doi:10.18710/VITGV3/0DLNRO","doi:10.18710/VITGV3/BF2FWT","doi:10.18710/VITGV3/TO6DWR","doi:10.18710/VITGV3/SLZQGH","doi:10.18710/VITGV3/GOQ6HF"]},"@context":{"author":"http://purl.org/dc/terms/creator","authorIdentifier":"http://purl.org/spar/datacite/AgentIdentifier","authorIdentifierScheme":"http://purl.org/spar/datacite/AgentIdentifierScheme","citation":"https://dataverse.org/schema/citation/","dateOfDeposit":"http://purl.org/dc/terms/dateSubmitted","dcterms":"http://purl.org/dc/terms/","dvcore":"https://dataverse.org/schema/core#","grantNumber":"https://schema.org/sponsor","kindOfData":"http://rdf-vocabulary.ddialliance.org/discovery#kindOfData","language":"http://purl.org/dc/terms/language","ore":"http://www.openarchives.org/ore/terms/","publication":"http://purl.org/dc/terms/isReferencedBy","publicationCitation":"http://purl.org/dc/terms/bibliographicCitation","publicationIDNumber":"http://purl.org/spar/datacite/ResourceIdentifier","publicationIDType":"http://purl.org/spar/datacite/ResourceIdentifierScheme","publicationURL":"https://schema.org/distribution","schema":"http://schema.org/","software":"https://www.w3.org/TR/prov-o/#wasGeneratedBy","subject":"http://purl.org/dc/terms/subject","title":"http://purl.org/dc/terms/title"}}