{"id":"https://openalex.org/W1545741122","doi":"https://doi.org/10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f","title":"Theoretical study of a vanadate peptide complex","display_name":"Theoretical study of a vanadate peptide complex","publication_year":1999,"publication_date":"1999-09-01","ids":{"openalex":"https://openalex.org/W1545741122","doi":"https://doi.org/10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f","mag":"1545741122"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f","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/A5097085518","display_name":"Michael B\ufffdhl","orcid":null},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Michael B\ufffdhl","raw_affiliation_strings":["Organisch-Chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstrasse 190, CH-8057 Zu\u0308rich, Switzerland","Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Organisch-Chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstrasse 190, CH-8057 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I202697423"]},{"raw_affiliation_string":"Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5097085518"],"corresponding_institution_ids":["https://openalex.org/I202697423"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.7811,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.65083425,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"20","issue":"12","first_page":"1254","last_page":"1261"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12136","display_name":"Vanadium and Halogenation Chemistry","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12136","display_name":"Vanadium and Halogenation Chemistry","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.9965000152587891,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10532","display_name":"Molecular Sensors and Ion Detection","score":0.9922000169754028,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/deprotonation","display_name":"Deprotonation","score":0.9532376527786255},{"id":"https://openalex.org/keywords/vanadium","display_name":"Vanadium","score":0.9093639850616455},{"id":"https://openalex.org/keywords/vanadate","display_name":"Vanadate","score":0.7600535154342651},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7341468930244446},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5330134034156799},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.5002779960632324},{"id":"https://openalex.org/keywords/center","display_name":"Center (category theory)","score":0.4767219126224518},{"id":"https://openalex.org/keywords/inorganic-chemistry","display_name":"Inorganic chemistry","score":0.36771896481513977},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3655152916908264},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3273448348045349},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.1853944957256317},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.157517671585083}],"concepts":[{"id":"https://openalex.org/C118629725","wikidata":"https://www.wikidata.org/wiki/Q2686738","display_name":"Deprotonation","level":3,"score":0.9532376527786255},{"id":"https://openalex.org/C504678139","wikidata":"https://www.wikidata.org/wiki/Q722","display_name":"Vanadium","level":2,"score":0.9093639850616455},{"id":"https://openalex.org/C2781116636","wikidata":"https://www.wikidata.org/wiki/Q426228","display_name":"Vanadate","level":2,"score":0.7600535154342651},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7341468930244446},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5330134034156799},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5002779960632324},{"id":"https://openalex.org/C2779463800","wikidata":"https://www.wikidata.org/wiki/Q5062222","display_name":"Center (category theory)","level":2,"score":0.4767219126224518},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.36771896481513977},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3655152916908264},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3273448348045349},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.1853944957256317},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.157517671585083}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W353422063","https://openalex.org/W600786907","https://openalex.org/W1597773817","https://openalex.org/W1967427603","https://openalex.org/W1974064877","https://openalex.org/W1980145772","https://openalex.org/W1985040280","https://openalex.org/W1993757212","https://openalex.org/W1995195247","https://openalex.org/W2005397594","https://openalex.org/W2008415766","https://openalex.org/W2011627210","https://openalex.org/W2012529482","https://openalex.org/W2014767176","https://openalex.org/W2015516088","https://openalex.org/W2023271753","https://openalex.org/W2024044281","https://openalex.org/W2025171097","https://openalex.org/W2025669302","https://openalex.org/W2026961388","https://openalex.org/W2030687437","https://openalex.org/W2036018704","https://openalex.org/W2040753045","https://openalex.org/W2048186142","https://openalex.org/W2051469879","https://openalex.org/W2060141519","https://openalex.org/W2062525754","https://openalex.org/W2062529805","https://openalex.org/W2064679588","https://openalex.org/W2065202460","https://openalex.org/W2067511622","https://openalex.org/W2069002738","https://openalex.org/W2073389930","https://openalex.org/W2073928474","https://openalex.org/W2075381847","https://openalex.org/W2077936098","https://openalex.org/W2078288941","https://openalex.org/W2079458939","https://openalex.org/W2080357481","https://openalex.org/W2083547109","https://openalex.org/W2084619794","https://openalex.org/W2086957099","https://openalex.org/W2093010359","https://openalex.org/W2122102685","https://openalex.org/W2123226445","https://openalex.org/W2135945740","https://openalex.org/W2143981217","https://openalex.org/W2164318957","https://openalex.org/W2172060632","https://openalex.org/W2326203395","https://openalex.org/W2488511844","https://openalex.org/W2952313771","https://openalex.org/W4211200675","https://openalex.org/W4250483708","https://openalex.org/W4301014725","https://openalex.org/W4388166534","https://openalex.org/W4404144203"],"related_works":["https://openalex.org/W2032179716","https://openalex.org/W1967309048","https://openalex.org/W1998352258","https://openalex.org/W2160929481","https://openalex.org/W2467617651","https://openalex.org/W57099253","https://openalex.org/W2002936941","https://openalex.org/W174541704","https://openalex.org/W2081726090","https://openalex.org/W2083969369"],"abstract_inverted_index":{"Optimized":[0],"geometries":[1],"(BP86/I)":[2],"and":[3,17,32],"51V-NMR":[4],"chemical":[5],"shifts":[6],"(GIAO-B3LYP/I)":[7],"are":[8,23],"reported":[9],"for":[10],"selected":[11],"[VO(OH)(OH2)(glygly\u2032)]":[12],"isomers,":[13],"deprotonated":[14,42],"forms":[15],"thereof,":[16],"[VO(OH)(glygly\u2032)]":[18],"(glygly\u2032=H2N\uf8ffCH2\uf8ffCO\uf8ffN\uf8ffCH2\uf8ffCOO).":[19],"The":[20],"\u03b4(51V)":[21],"values":[22],"quite":[24],"sensitive":[25,61],"to":[26,50,62],"structural":[27],"details":[28],"in":[29],"the":[30,37,41,44,54,63],"first":[31],"second":[33],"coordination":[34,55],"spheres":[35],"of":[36],"vanadium":[38,58],"center.":[39],"In":[40],"forms,":[43],"water":[45],"molecule":[46],"is":[47],"not":[48],"bound":[49],"vanadium,":[51],"suggesting":[52],"that":[53],"geometry":[56],"about":[57],"can":[59],"be":[60],"pH":[64],"value.":[65],"\u00a91999":[66],"John":[67],"Wiley":[68],"&":[69],"Sons,":[70],"Inc.":[71],"J":[72],"Comput":[73],"Chem":[74],"20:":[75],"1254\u20131261,":[76],"1999":[77]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-02-25T21:11:00.739837","created_date":"2025-10-10T00:00:00"}