{"id":"https://openalex.org/W2124729131","doi":"https://doi.org/10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-v","title":"Ab initio and density functional study of the conformational space of1C4 ?-L-fucose","display_name":"Ab initio and density functional study of the conformational space of1C4 ?-L-fucose","publication_year":1997,"publication_date":"1997-02-01","ids":{"openalex":"https://openalex.org/W2124729131","doi":"https://doi.org/10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-v","mag":"2124729131"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-v","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5069666582","display_name":"G\u00e1bor I. Csonka","orcid":"https://orcid.org/0000-0001-5701-4401"},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210161853","display_name":"Budapest Institute","ror":"https://ror.org/050hvq478","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210161853"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"Gabor I. Csonka","raw_affiliation_strings":["Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary","Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]},{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5098330084","display_name":"Krisztina \ufffdli\ufffds","orcid":null},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210161853","display_name":"Budapest Institute","ror":"https://ror.org/050hvq478","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210161853"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Krisztina \ufffdli\ufffds","raw_affiliation_strings":["Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062087824","display_name":"Imre G. Csizmadia","orcid":"https://orcid.org/0000-0002-4027-1046"},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Imre G. Csizmadia","raw_affiliation_strings":["Department of Chemistry, University of Toronto, Toronto, Ontario M5S 1A1, Canada","Department of Chemistry, University of Toronto, Toronto, Ontario M5S-1A1, #N#Canada"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Toronto, Toronto, Ontario M5S 1A1, Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Department of Chemistry, University of Toronto, Toronto, Ontario M5S-1A1, #N#Canada","institution_ids":["https://openalex.org/I185261750"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5069666582"],"corresponding_institution_ids":["https://openalex.org/I106118109","https://openalex.org/I4210161853"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.9135,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.9413802,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"18","issue":"3","first_page":"330","last_page":"342"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9943000078201294,"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/T10903","display_name":"Porphyrin and Phthalocyanine Chemistry","score":0.9847999811172485,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/fucose","display_name":"Fucose","score":0.686947226524353},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6546485424041748},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.5725069046020508},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5703486204147339},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.4989204406738281},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.49687817692756653},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.48209479451179504},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3736079931259155},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.36167076230049133},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3327583074569702},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2110970914363861},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.1167818009853363},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.066561758518219}],"concepts":[{"id":"https://openalex.org/C2776841590","wikidata":"https://www.wikidata.org/wiki/Q66589589","display_name":"Fucose","level":3,"score":0.686947226524353},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6546485424041748},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.5725069046020508},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5703486204147339},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.4989204406738281},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49687817692756653},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.48209479451179504},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3736079931259155},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.36167076230049133},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3327583074569702},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2110970914363861},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1167818009853363},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.066561758518219},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C108625454","wikidata":"https://www.wikidata.org/wiki/Q187126","display_name":"Glycoprotein","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-v","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.7900000214576721}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321994","display_name":"Hungarian Scientific Research Fund","ror":"https://ror.org/00v349e63"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W596223419","https://openalex.org/W607406955","https://openalex.org/W1499872393","https://openalex.org/W1975084378","https://openalex.org/W1976094278","https://openalex.org/W1983551635","https://openalex.org/W2001618411","https://openalex.org/W2007181246","https://openalex.org/W2009193123","https://openalex.org/W2016320348","https://openalex.org/W2020953980","https://openalex.org/W2023506606","https://openalex.org/W2024109052","https://openalex.org/W2030687437","https://openalex.org/W2033838128","https://openalex.org/W2035944742","https://openalex.org/W2038533471","https://openalex.org/W2039468536","https://openalex.org/W2061475638","https://openalex.org/W2064104387","https://openalex.org/W2064262385","https://openalex.org/W2072964853","https://openalex.org/W2073647353","https://openalex.org/W2076804923","https://openalex.org/W2077973224","https://openalex.org/W2079473982","https://openalex.org/W2085317137","https://openalex.org/W2086957099","https://openalex.org/W2092923062","https://openalex.org/W2119511850","https://openalex.org/W2127336290","https://openalex.org/W2128172847","https://openalex.org/W2132768429","https://openalex.org/W2137364876","https://openalex.org/W2143981217","https://openalex.org/W2149523235","https://openalex.org/W2155358697","https://openalex.org/W2155430111","https://openalex.org/W2168383865","https://openalex.org/W2312348131","https://openalex.org/W2319541004","https://openalex.org/W2928152961","https://openalex.org/W2943419509","https://openalex.org/W2949771118","https://openalex.org/W2949781110","https://openalex.org/W2951702186","https://openalex.org/W4241030760"],"related_works":["https://openalex.org/W2047755908","https://openalex.org/W1980551862","https://openalex.org/W2108350266","https://openalex.org/W4315498887","https://openalex.org/W1989780429","https://openalex.org/W2160806943","https://openalex.org/W2000096903","https://openalex.org/W2034563028","https://openalex.org/W1990241706","https://openalex.org/W4380998201"],"abstract_inverted_index":{"The":[0,16],"conformational":[1,13],"space":[2],"of":[3,19,24,40],"1C4":[4],"\u03b1-L-fucose":[5],"was":[6],"searched":[7],"by":[8,44],"the":[9,20,30],"MM2*-SUMM":[10],"molecular":[11,17],"mechanics":[12],"search":[14],"technique.":[15],"geometries":[18],"first":[21],"17":[22],"structures":[23],"lowest":[25],"energy":[26],"were":[27],"analyzed":[28],"at":[29],"HF/3-21G,":[31],"6-31G(d),":[32],"and":[33],"generalized":[34],"gradient":[35],"approximation":[36],"(GGA)":[37],"DFT":[38],"levels":[39],"theory.":[41],"\u00a9":[42],"1997":[43],"John":[45],"Wiley":[46],"&":[47],"Sons,":[48],"Inc.":[49]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
