{"id":"https://openalex.org/W4247685997","doi":"https://doi.org/10.26434/chemrxiv.11400405.v1","title":"Intrinsic Stacking Interactions of Natural and Artificial Nucleobases","display_name":"Intrinsic Stacking Interactions of Natural and Artificial Nucleobases","publication_year":2019,"publication_date":"2019-12-23","ids":{"openalex":"https://openalex.org/W4247685997","doi":"https://doi.org/10.26434/chemrxiv.11400405.v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.11400405.v1","doi":"https://doi.org/10.26434/chemrxiv.11400405.v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.11400405.v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.26434/chemrxiv.11400405.v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085714025","display_name":"Drew P. Harding","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Drew P. Harding","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085517955","display_name":"Laura J. Kingsley","orcid":"https://orcid.org/0000-0002-5566-3974","observed_orcids":["https://orcid.org/0000-0002-5566-3974"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Laura J. Kingsley","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016539643","display_name":"Glen Spraggon","orcid":"https://orcid.org/0000-0001-7880-8454","observed_orcids":["https://orcid.org/0000-0001-7880-8454"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Glen Spraggon","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5007309417","display_name":"Steven E. Wheeler","orcid":"https://orcid.org/0000-0001-7824-6906","observed_orcids":["https://orcid.org/0000-0001-7824-6906"]},"institutions":[{"id":"https://openalex.org/I165733156","display_name":"University of Georgia","ror":"https://ror.org/00te3t702","country_code":"US","type":"education","lineage":["https://openalex.org/I165733156"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steven Wheeler","raw_affiliation_strings":["University of Georgia"],"raw_orcid":"https://orcid.org/0000-0001-7824-6906","affiliations":[{"raw_affiliation_string":"University of Georgia","institution_ids":["https://openalex.org/I165733156"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.7178000211715698,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.7178000211715698,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.1720999926328659,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.060600001364946365,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/base-stacking","display_name":"base stacking","score":0.8059999942779541},{"id":"https://openalex.org/keywords/artificial-nucleobases","display_name":"artificial nucleobases","score":0.753000020980835},{"id":"https://openalex.org/keywords/electrostatic-interactions","display_name":"electrostatic interactions","score":0.6809999942779541},{"id":"https://openalex.org/keywords/dispersion-interactions","display_name":"dispersion interactions","score":0.9470000267028809},{"id":"https://openalex.org/keywords/symmetry-adapted-perturbation-theory","display_name":"symmetry-adapted perturbation theory","score":0.8790000081062317},{"id":"https://openalex.org/keywords/multivariate-prediction-model","display_name":"multivariate prediction model","score":0.628000020980835},{"id":"https://openalex.org/keywords/guanine","display_name":"guanine","score":0.5979999899864197},{"id":"https://openalex.org/keywords/cytosine","display_name":"cytosine","score":1.0}],"concepts":[{"id":"https://openalex.org/C61234307","wikidata":"https://www.wikidata.org/wiki/Q422960","display_name":"Nucleobase","level":3,"score":0.978796660900116},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.8648637533187866},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5409340262413025},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4981989860534668},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.43505752086639404},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.09649264812469482},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06000262498855591},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.26434/chemrxiv.11400405.v1","doi":"https://doi.org/10.26434/chemrxiv.11400405.v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.11400405.v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmh:oai:figshare.com:article/11400405","doi":null,"is_oa":true,"landing_page_url":"https://figshare.com/articles/Intrinsic_Stacking_Interactions_of_Natural_and_Artificial_Nucleobases/11400405","pdf_url":null,"source":{"id":"https://openalex.org/S7407051385","display_name":"Royal College of Surgeons in Ireland","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I142762351","host_organization_name":"Royal College of Surgeons in Ireland","host_organization_lineage":["https://openalex.org/I142762351"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.11400405.v1","doi":"https://doi.org/10.26434/chemrxiv.11400405.v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.11400405.v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2976638705","https://openalex.org/W2051567309","https://openalex.org/W2104681470","https://openalex.org/W4408893259","https://openalex.org/W2073380384","https://openalex.org/W2440663665","https://openalex.org/W2050888091","https://openalex.org/W2009254401","https://openalex.org/W2335083463","https://openalex.org/W2071511264"],"abstract_inverted_index":{"The":[0],"intrinsic":[1],"(gas-phase)":[2],"stacking":[3,24,77,101,139,160],"energies":[4,56],"of":[5,26,53,109,124,144,149,158,162],"natural":[6,27,80,104,145],"and":[7,17,82,105,121,167],"artificial":[8,110,134],"nucleobases":[9,73,81,111],"were":[10,83],"explored":[11],"using":[12,57,112],"density":[13],"functional":[14],"theory":[15,60],"(DFT)":[16],"correlated":[18],"ab":[19],"initio":[20],"methods.":[21],"Ranking":[22],"the":[23,99,122,150,156],"strength":[25],"nucleobase":[28,135],"dimers":[29],"revealed":[30],"a":[31,75,106],"preference":[32,78],"in":[33,132,152],"binding":[34],"partner":[35],"similar":[36,76],"to":[37,142],"that":[38,63,96,137],"seen":[39],"from":[40],"experiments,":[41],"namely":[42],"G":[43],">":[44,46,48,50],"C":[45],"A":[47,89],"T":[49],"U.":[51],"Decomposition":[52],"these":[54,64],"interaction":[55,102],"symmetry-adapted":[58],"perturbation":[59],"(SAPT)":[61],"showed":[62,74],"dispersion":[65],"dominated":[66],"interactions":[67,140],"are":[68],"modulated":[69,85],"by":[70,86],"electrostatics.":[71],"Artificial":[72],"for":[79],"also":[84],"electrostatic":[87,118],"interactions.":[88],"robust":[90],"predictive":[91],"multivariate":[92],"model":[93,128,154],"was":[94],"developed":[95],"quantitively":[97],"predicts":[98],"maximum":[100],"between":[103],"wide":[107],"range":[108],"molecular":[113],"descriptors":[114,151],"based":[115],"on":[116],"computed":[117],"potentials":[119],"(ESPs)":[120],"number":[123],"heavy":[125],"atoms.":[126],"This":[127],"should":[129],"find":[130],"utility":[131],"designing":[133],"analogs":[136],"exhibit":[138],"comparable":[141],"those":[143],"nucleobases.":[146],"Further":[147],"analysis":[148],"this":[153],"unveil":[155],"origin":[157],"superior":[159],"abilities":[161],"certain":[163],"nucleobases,":[164],"including":[165],"cytosine":[166],"guanine.":[168]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-08-26T07:47:46.906454","created_date":"2022-05-12T00:00:00"}