{"id":"https://openalex.org/W2998917446","doi":"https://doi.org/10.1021/acs.jcim.9b01079","title":"Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling","display_name":"Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling","publication_year":2020,"publication_date":"2020-01-13","ids":{"openalex":"https://openalex.org/W2998917446","doi":"https://doi.org/10.1021/acs.jcim.9b01079","mag":"2998917446","pmid":"https://pubmed.ncbi.nlm.nih.gov/31927962"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b01079","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01079","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"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/A5074944489","display_name":"Paulo R. M. Pereira","orcid":null},"institutions":[{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Paulo R. M. Pereira","raw_affiliation_strings":["Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","institution_ids":["https://openalex.org/I59606676"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009790179","display_name":"J\u00e9ssica de Oliveira Ara\u00fajo","orcid":"https://orcid.org/0000-0003-4968-8005"},"institutions":[{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"J\u00e9ssica de O. Ara\u00fajo","raw_affiliation_strings":["Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","institution_ids":["https://openalex.org/I59606676"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053248481","display_name":"Jos\u00e9 Rog\u00e9rio A. Silva","orcid":"https://orcid.org/0000-0003-2310-5107"},"institutions":[{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 Rog\u00e9rio A. Silva","raw_affiliation_strings":["Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil"],"raw_orcid":"https://orcid.org/0000-0003-2310-5107","affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","institution_ids":["https://openalex.org/I59606676"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027200926","display_name":"Cl\u00e1udio Nahum Alves","orcid":"https://orcid.org/0000-0001-6576-4229"},"institutions":[{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Cl\u00e1udio N. Alves","raw_affiliation_strings":["Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil"],"raw_orcid":"https://orcid.org/0000-0001-6576-4229","affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","institution_ids":["https://openalex.org/I59606676"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087137334","display_name":"Jer\u00f4nimo Lameira","orcid":"https://orcid.org/0000-0001-7270-1517"},"institutions":[{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Jer\u00f4nimo Lameira","raw_affiliation_strings":["Instituto de Ci\u00eancias Biol\u00f3gicas, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil"],"raw_orcid":"https://orcid.org/0000-0001-7270-1517","affiliations":[{"raw_affiliation_string":"Instituto de Ci\u00eancias Biol\u00f3gicas, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","institution_ids":["https://openalex.org/I59606676"]},{"raw_affiliation_string":"Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","institution_ids":["https://openalex.org/I59606676"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021424321","display_name":"Anderson H. Lima","orcid":"https://orcid.org/0000-0002-8451-9912"},"institutions":[{"id":"https://openalex.org/I59606676","display_name":"Universidade Federal do Par\u00e1","ror":"https://ror.org/03q9sr818","country_code":"BR","type":"education","lineage":["https://openalex.org/I59606676"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Anderson H. Lima","raw_affiliation_strings":["Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil"],"raw_orcid":"https://orcid.org/0000-0002-8451-9912","affiliations":[{"raw_affiliation_string":"Laborat\u00f3rio de Planejamento e Desenvolvimento de F\u00e1rmacos, Instituto de Ci\u00eancias Exatas e Naturais, Universidade Federal do Par\u00e1, 66075-110, Bel\u00e9m, PA, Brasil","institution_ids":["https://openalex.org/I59606676"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5021424321"],"corresponding_institution_ids":["https://openalex.org/I59606676"],"apc_list":null,"apc_paid":null,"fwci":1.1402,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.7481706,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"60","issue":"2","first_page":"738","last_page":"746"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9983000159263611,"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"}},"topics":[{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9983000159263611,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9952999949455261,"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/T12688","display_name":"Microbial metabolism and enzyme function","score":0.9929999709129333,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/halide","display_name":"Halide","score":0.6144231557846069},{"id":"https://openalex.org/keywords/umbrella-sampling","display_name":"Umbrella sampling","score":0.5833069682121277},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5653247237205505},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5444759130477905},{"id":"https://openalex.org/keywords/regioselectivity","display_name":"Regioselectivity","score":0.5199212431907654},{"id":"https://openalex.org/keywords/halogenation","display_name":"Halogenation","score":0.48879095911979675},{"id":"https://openalex.org/keywords/chloride","display_name":"Chloride","score":0.48623815178871155},{"id":"https://openalex.org/keywords/selectivity","display_name":"Selectivity","score":0.4650462865829468},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.4606814980506897},{"id":"https://openalex.org/keywords/qm/mm","display_name":"QM/MM","score":0.42194536328315735},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.38220450282096863},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.30891621112823486},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.17691084742546082}],"concepts":[{"id":"https://openalex.org/C171560689","wikidata":"https://www.wikidata.org/wiki/Q193086","display_name":"Halide","level":2,"score":0.6144231557846069},{"id":"https://openalex.org/C128747166","wikidata":"https://www.wikidata.org/wiki/Q7881414","display_name":"Umbrella sampling","level":3,"score":0.5833069682121277},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5653247237205505},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5444759130477905},{"id":"https://openalex.org/C59759590","wikidata":"https://www.wikidata.org/wiki/Q2275927","display_name":"Regioselectivity","level":3,"score":0.5199212431907654},{"id":"https://openalex.org/C65973085","wikidata":"https://www.wikidata.org/wiki/Q888529","display_name":"Halogenation","level":2,"score":0.48879095911979675},{"id":"https://openalex.org/C2778695967","wikidata":"https://www.wikidata.org/wiki/Q44791900","display_name":"Chloride","level":2,"score":0.48623815178871155},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.4650462865829468},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.4606814980506897},{"id":"https://openalex.org/C20803032","wikidata":"https://www.wikidata.org/wiki/Q207900","display_name":"QM/MM","level":3,"score":0.42194536328315735},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38220450282096863},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.30891621112823486},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.17691084742546082}],"mesh":[{"descriptor_ui":"D002712","descriptor_name":"Chlorides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002712","descriptor_name":"Chlorides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002712","descriptor_name":"Chlorides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002712","descriptor_name":"Chlorides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002712","descriptor_name":"Chlorides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002712","descriptor_name":"Chlorides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006867","descriptor_name":"Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006867","descriptor_name":"Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006867","descriptor_name":"Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006867","descriptor_name":"Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006867","descriptor_name":"Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006867","descriptor_name":"Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.9b01079","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01079","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:31927962","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31927962","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,"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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.75,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G7965448828","display_name":null,"funder_award_id":"407096/2016-7","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1516459493","https://openalex.org/W1786973692","https://openalex.org/W1856300333","https://openalex.org/W1968166922","https://openalex.org/W1973059973","https://openalex.org/W1976161355","https://openalex.org/W1981814861","https://openalex.org/W1995841839","https://openalex.org/W1998524371","https://openalex.org/W2000401583","https://openalex.org/W2010749008","https://openalex.org/W2011343953","https://openalex.org/W2012345116","https://openalex.org/W2016098671","https://openalex.org/W2018284144","https://openalex.org/W2051381895","https://openalex.org/W2055690312","https://openalex.org/W2065861223","https://openalex.org/W2070065857","https://openalex.org/W2073623394","https://openalex.org/W2077853934","https://openalex.org/W2084846434","https://openalex.org/W2085902636","https://openalex.org/W2092195820","https://openalex.org/W2095748896","https://openalex.org/W2100198797","https://openalex.org/W2103218615","https://openalex.org/W2105594174","https://openalex.org/W2126839256","https://openalex.org/W2144769216","https://openalex.org/W2147568940","https://openalex.org/W2147993766","https://openalex.org/W2153366067","https://openalex.org/W2159689520","https://openalex.org/W2166999364","https://openalex.org/W2168240189","https://openalex.org/W2170443132","https://openalex.org/W2316564661","https://openalex.org/W2326406610","https://openalex.org/W2328340213","https://openalex.org/W2404280981","https://openalex.org/W2464918097","https://openalex.org/W2477086014","https://openalex.org/W2578925273","https://openalex.org/W2611252889","https://openalex.org/W2734415958","https://openalex.org/W2793842821","https://openalex.org/W2949167855"],"related_works":["https://openalex.org/W2273434353","https://openalex.org/W2039735317","https://openalex.org/W2951780039","https://openalex.org/W2994232065","https://openalex.org/W2013439996","https://openalex.org/W2083183504","https://openalex.org/W2163961191","https://openalex.org/W2062699992","https://openalex.org/W2049376260","https://openalex.org/W2078370200"],"abstract_inverted_index":{"The":[0,50],"catalytic":[1],"mechanism":[2],"of":[3,36,47,52,78,85],"SalL":[4,41,79],"chlorinase":[5,42,83],"has":[6],"been":[7],"investigated":[8],"by":[9],"combining":[10],"quantum":[11],"mechanical/molecular":[12],"mechanical":[13],"(QM/MM)":[14],"techniques":[15],"and":[16],"umbrella":[17],"sampling":[18],"simulations":[19],"to":[20,44,63],"compute":[21],"free":[22],"energy":[23],"profiles.":[24],"Our":[25],"results":[26,73],"shed":[27],"light":[28],"on":[29,56],"the":[30,34],"interesting":[31],"fact":[32],"that":[33,60],"substitution":[35],"chloride":[37],"with":[38],"fluorine":[39],"in":[40],"leads":[43],"a":[45,64,75,82,86],"loss":[46],"halogenase":[48],"activity.":[49],"potential":[51],"mean":[53],"force":[54],"based":[55],"DFTB3/MM":[57],"analysis":[58],"shows":[59],"fluorination":[61],"corresponds":[62],"barrier":[65],"13.5":[66],"kcal\u00b7mol\u20131":[67],"higher":[68],"than":[69],"chlorination.":[70],"Additionally,":[71],"our":[72],"present":[74],"molecular":[76],"description":[77],"acting":[80],"as":[81],"instead":[84],"methyl-halide":[87],"transferase.":[88]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":6}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}