{"id":"https://openalex.org/W1993553081","doi":"https://doi.org/10.1098/rsif.2014.0090","title":"Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme","display_name":"Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme","publication_year":2014,"publication_date":"2014-05-14","ids":{"openalex":"https://openalex.org/W1993553081","doi":"https://doi.org/10.1098/rsif.2014.0090","mag":"1993553081","pmid":"https://pubmed.ncbi.nlm.nih.gov/24829279","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/4032530"},"language":"en","primary_location":{"id":"doi:10.1098/rsif.2014.0090","doi":"https://doi.org/10.1098/rsif.2014.0090","is_oa":false,"landing_page_url":"https://doi.org/10.1098/rsif.2014.0090","pdf_url":null,"source":{"id":"https://openalex.org/S129150467","display_name":"Journal of The Royal Society Interface","issn_l":"1742-5662","issn":["1742-5662","1742-5689"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319787","host_organization_name":"Royal Society","host_organization_lineage":["https://openalex.org/P4310319787"],"host_organization_lineage_names":["Royal Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of The Royal Society Interface","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4032530","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5006230008","display_name":"Elisabeth Ortega\u2010Carrasco","orcid":"https://orcid.org/0000-0001-5410-5375","observed_orcids":["https://orcid.org/0000-0001-5410-5375"]},"institutions":[{"id":"https://openalex.org/I123044942","display_name":"Universitat Aut\u00f2noma de Barcelona","ror":"https://ror.org/052g8jq94","country_code":"ES","type":"education","lineage":["https://openalex.org/I123044942"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Elisabeth Ortega-Carrasco","raw_affiliation_strings":["Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain","institution_ids":["https://openalex.org/I123044942"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078141702","display_name":"Agust\u00ed Lled\u00f3s","orcid":"https://orcid.org/0000-0001-7909-422X","observed_orcids":["https://orcid.org/0000-0001-7909-422X"]},"institutions":[{"id":"https://openalex.org/I123044942","display_name":"Universitat Aut\u00f2noma de Barcelona","ror":"https://ror.org/052g8jq94","country_code":"ES","type":"education","lineage":["https://openalex.org/I123044942"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Agust\u00ed Lled\u00f3s","raw_affiliation_strings":["Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain","institution_ids":["https://openalex.org/I123044942"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076914476","display_name":"Jean\u2010Didier Mar\u00e9chal","orcid":"https://orcid.org/0000-0002-8344-9043","observed_orcids":["https://orcid.org/0000-0002-8344-9043"]},"institutions":[{"id":"https://openalex.org/I123044942","display_name":"Universitat Aut\u00f2noma de Barcelona","ror":"https://ror.org/052g8jq94","country_code":"ES","type":"education","lineage":["https://openalex.org/I123044942"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jean-Didier Mar\u00e9chal","raw_affiliation_strings":["Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain jeandidier.marechal@uab.cat","Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain jeandidier.marechal@uab.cat","institution_ids":["https://openalex.org/I123044942"]},{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, Bellaterra 08193, Spain","institution_ids":["https://openalex.org/I123044942"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I123044942"],"apc_list":null,"apc_paid":null,"fwci":0.5175,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.60379029,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"11","issue":"96","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.9878000020980835,"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/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.9878000020980835,"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/T11626","display_name":"Metalloenzymes and iron-sulfur proteins","score":0.004900000058114529,"subfield":{"id":"https://openalex.org/subfields/1303","display_name":"Biochemistry"},"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/T12094","display_name":"Hemoglobin structure and function","score":0.0010000000474974513,"subfield":{"id":"https://openalex.org/subfields/1303","display_name":"Biochemistry"},"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"}}],"keywords":[{"id":"https://openalex.org/keywords/artificial-metalloenzymes","display_name":"artificial metalloenzymes","score":0.9990000128746033},{"id":"https://openalex.org/keywords/resting-state","display_name":"resting state","score":0.8679999709129333},{"id":"https://openalex.org/keywords/reaction-activation","display_name":"reaction activation","score":0.6769999861717224},{"id":"https://openalex.org/keywords/first-coordination-sphere","display_name":"first coordination sphere","score":0.9430000185966492},{"id":"https://openalex.org/keywords/quantum-mechanics-molecular-mechanics","display_name":"quantum mechanics/molecular mechanics","score":0.8080000281333923}],"concepts":[{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.7759408950805664},{"id":"https://openalex.org/C66882249","wikidata":"https://www.wikidata.org/wiki/Q169336","display_name":"Homogeneous","level":2,"score":0.5321575403213501},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46523064374923706},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.44688716530799866},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.43561968207359314},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33147597312927246},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.2943524122238159},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23594877123832703},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2246057093143463},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.2239704132080078},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11304166913032532},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006418","descriptor_name":"Heme","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007501","descriptor_name":"Iron","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012545","descriptor_name":"Schiff Bases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015202","descriptor_name":"Protein Engineering","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1098/rsif.2014.0090","doi":"https://doi.org/10.1098/rsif.2014.0090","is_oa":false,"landing_page_url":"https://doi.org/10.1098/rsif.2014.0090","pdf_url":null,"source":{"id":"https://openalex.org/S129150467","display_name":"Journal of The Royal Society Interface","issn_l":"1742-5662","issn":["1742-5662","1742-5689"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319787","host_organization_name":"Royal Society","host_organization_lineage":["https://openalex.org/P4310319787"],"host_organization_lineage_names":["Royal Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of The Royal Society Interface","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:3456010","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4032530","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":null,"raw_type":"Text"},{"id":"pmid:24829279","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24829279","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the Royal Society, Interface","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:4032530","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC4032530/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J R Soc Interface","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:europepmc.org:3456010","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4032530","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":null,"raw_type":"Text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W1505462214","https://openalex.org/W1964801890","https://openalex.org/W1966335507","https://openalex.org/W1975262546","https://openalex.org/W1975708211","https://openalex.org/W1978793269","https://openalex.org/W1981368803","https://openalex.org/W1982400916","https://openalex.org/W1985018007","https://openalex.org/W1992426410","https://openalex.org/W1993077801","https://openalex.org/W1993293174","https://openalex.org/W2004200814","https://openalex.org/W2009485848","https://openalex.org/W2014282425","https://openalex.org/W2022865056","https://openalex.org/W2023271753","https://openalex.org/W2034385668","https://openalex.org/W2034971743","https://openalex.org/W2044591029","https://openalex.org/W2050595677","https://openalex.org/W2060470134","https://openalex.org/W2062710156","https://openalex.org/W2069006374","https://openalex.org/W2070143579","https://openalex.org/W2070276182","https://openalex.org/W2075336631","https://openalex.org/W2076724589","https://openalex.org/W2077420504","https://openalex.org/W2080863692","https://openalex.org/W2091883778","https://openalex.org/W2104554134","https://openalex.org/W2110872379","https://openalex.org/W2115938039","https://openalex.org/W2122199548","https://openalex.org/W2127371481","https://openalex.org/W2132210627","https://openalex.org/W2132629607","https://openalex.org/W2138015398","https://openalex.org/W2140158011","https://openalex.org/W2143981217","https://openalex.org/W2147993766","https://openalex.org/W2150195378","https://openalex.org/W2164318957","https://openalex.org/W2165768567","https://openalex.org/W2169880270","https://openalex.org/W2315202429","https://openalex.org/W2327062389","https://openalex.org/W4213193226","https://openalex.org/W4231483417","https://openalex.org/W4246382572","https://openalex.org/W4252285828","https://openalex.org/W4255783731","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W3207446059","https://openalex.org/W2127371481","https://openalex.org/W3047421331","https://openalex.org/W594900089","https://openalex.org/W3202601445","https://openalex.org/W4407859755","https://openalex.org/W1964567061","https://openalex.org/W2205717910","https://openalex.org/W2009828990","https://openalex.org/W2108451073"],"abstract_inverted_index":{"In":[0,49],"recent":[1],"years,":[2],"the":[3,10,28,42,54,86,90,94,105,109,113,118,121,130,133,142,147],"design":[4,148],"of":[5,12,23,32,34,60,79,93,104,108,112,117,132,149],"artificial":[6],"metalloenzymes":[7],"obtained":[8],"by":[9,64],"insertion":[11],"homogeneous":[13],"catalysts":[14],"into":[15,129],"biological":[16,47,138],"macromolecules":[17],"has":[18],"become":[19],"a":[20,61],"major":[21],"field":[22],"research.":[24],"These":[25],"hybrids,":[26],"and":[27,46,57,73,89,120,137,140],"corresponding":[29],"X-ray":[30],"structures":[31],"several":[33],"them,":[35],"are":[36],"offering":[37],"opportunities":[38],"to":[39],"better":[40],"understand":[41],"synergy":[43],"between":[44,135],"organometallic":[45,136],"subsystems.":[48],"this":[50,154],"work,":[51],"we":[52],"investigate":[53],"resting":[55,87],"state":[56,88,107],"activation":[58,91],"process":[59],"hybrid":[62],"inspired":[63],"an":[65,70],"oxidative":[66],"haemoenzyme":[67],"but":[68],"presenting":[69],"unexpected":[71],"reactivity":[72],"structural":[74],"features.":[75],"An":[76],"extensive":[77],"series":[78],"quantum":[80],"mechanics/molecular":[81],"mechanics":[82],"calculations":[83],"show":[84],"that":[85,145],"processes":[92],"novel":[95,127],"enzyme":[96],"differ":[97],"from":[98],"naturally":[99],"occurring":[100],"haemoenzymes":[101],"in":[102],"terms":[103],"electronic":[106],"metal,":[110],"participation":[111],"first":[114],"coordination":[115],"sphere":[116],"metal":[119],"dynamic":[122],"process.":[123],"This":[124],"study":[125],"presents":[126],"insights":[128],"sensitivity":[131],"association":[134],"partners":[139],"illustrates":[141],"molecular":[143],"challenge":[144],"represents":[146],"efficient":[150],"enzymes":[151],"based":[152],"on":[153],"strategy.":[155]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":2}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2016-06-24T00:00:00"}