{"id":"https://openalex.org/W2059081259","doi":"https://doi.org/10.1021/ci960483j","title":"A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step","display_name":"A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step","publication_year":1997,"publication_date":"1997-05-01","ids":{"openalex":"https://openalex.org/W2059081259","doi":"https://doi.org/10.1021/ci960483j","mag":"2059081259"},"language":"en","primary_location":{"id":"doi:10.1021/ci960483j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960483j","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5040585952","display_name":"Ji\u0159\u0131\u0301 Damborsk\u00fd","orcid":"https://orcid.org/0000-0002-7848-8216"},"institutions":[{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Ji\u0159\u00ed Damborsk\u00fd","raw_affiliation_strings":["Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043315136","display_name":"Michal Kut\u00fd","orcid":"https://orcid.org/0000-0002-6149-3123"},"institutions":[{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Michal Kut\u00fd","raw_affiliation_strings":["Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061966873","display_name":"Miroslav N\u011bmec","orcid":"https://orcid.org/0000-0001-5621-1200"},"institutions":[{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Miroslav N\u011bmec","raw_affiliation_strings":["Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061853775","display_name":"Jaroslav Ko\u010da","orcid":"https://orcid.org/0000-0002-2780-4901"},"institutions":[{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jaroslav Ko\u010da","raw_affiliation_strings":["Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I21449261"],"apc_list":null,"apc_paid":null,"fwci":3.9953,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.93522267,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"37","issue":"3","first_page":"562","last_page":"568"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10324","display_name":"Microbial bioremediation and biosurfactants","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/2310","display_name":"Pollution"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10324","display_name":"Microbial bioremediation and biosurfactants","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/2310","display_name":"Pollution"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12078","display_name":"Environmental remediation with nanomaterials","score":0.9900000095367432,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12688","display_name":"Microbial metabolism and enzyme function","score":0.9243999719619751,"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/dehalogenase","display_name":"Dehalogenase","score":0.9405280351638794},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7059426307678223},{"id":"https://openalex.org/keywords/halogenation","display_name":"Halogenation","score":0.6497342586517334},{"id":"https://openalex.org/keywords/biocatalysis","display_name":"Biocatalysis","score":0.6440093517303467},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5148650407791138},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.49202582240104675},{"id":"https://openalex.org/keywords/biodegradation","display_name":"Biodegradation","score":0.4847111701965332},{"id":"https://openalex.org/keywords/hydrolysis","display_name":"Hydrolysis","score":0.48177191615104675},{"id":"https://openalex.org/keywords/enzyme-catalysis","display_name":"Enzyme catalysis","score":0.4571024179458618},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.41394442319869995},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"Reaction mechanism","score":0.4001169800758362},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.33436357975006104},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.33311498165130615},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.32333898544311523}],"concepts":[{"id":"https://openalex.org/C2777485300","wikidata":"https://www.wikidata.org/wiki/Q5252213","display_name":"Dehalogenase","level":3,"score":0.9405280351638794},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7059426307678223},{"id":"https://openalex.org/C65973085","wikidata":"https://www.wikidata.org/wiki/Q888529","display_name":"Halogenation","level":2,"score":0.6497342586517334},{"id":"https://openalex.org/C191503008","wikidata":"https://www.wikidata.org/wiki/Q16007026","display_name":"Biocatalysis","level":4,"score":0.6440093517303467},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5148650407791138},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.49202582240104675},{"id":"https://openalex.org/C157021035","wikidata":"https://www.wikidata.org/wiki/Q696715","display_name":"Biodegradation","level":2,"score":0.4847111701965332},{"id":"https://openalex.org/C94412978","wikidata":"https://www.wikidata.org/wiki/Q103135","display_name":"Hydrolysis","level":2,"score":0.48177191615104675},{"id":"https://openalex.org/C69118441","wikidata":"https://www.wikidata.org/wiki/Q2941663","display_name":"Enzyme catalysis","level":3,"score":0.4571024179458618},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.41394442319869995},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.4001169800758362},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.33436357975006104},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.33311498165130615},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.32333898544311523}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci960483j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960483j","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Life in Land","score":0.6499999761581421,"id":"https://metadata.un.org/sdg/15"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W41527061","https://openalex.org/W412833409","https://openalex.org/W1516663584","https://openalex.org/W1522244485","https://openalex.org/W1556662424","https://openalex.org/W1596179817","https://openalex.org/W1837172466","https://openalex.org/W1963716251","https://openalex.org/W1972256744","https://openalex.org/W1990074327","https://openalex.org/W1993764569","https://openalex.org/W2003955698","https://openalex.org/W2027028894","https://openalex.org/W2030761293","https://openalex.org/W2036135864","https://openalex.org/W2041559824","https://openalex.org/W2063766415","https://openalex.org/W2070982858","https://openalex.org/W2073868184","https://openalex.org/W2089140162","https://openalex.org/W2119432869","https://openalex.org/W2124874634","https://openalex.org/W2150951133"],"related_works":["https://openalex.org/W2018215401","https://openalex.org/W4230646392","https://openalex.org/W2331717245","https://openalex.org/W1965488703","https://openalex.org/W2182953188","https://openalex.org/W2323667213","https://openalex.org/W2321514443","https://openalex.org/W2322727247","https://openalex.org/W2988183636","https://openalex.org/W2522281954"],"abstract_inverted_index":{"The":[0,84,98],"haloalkane":[1],"dehalogenase":[2],"of":[3,22,36,49,67,81,100,103,110,114,116],"soil":[4],"bacteria":[5],"Xanthobacter":[6],"autotrophicus":[7],"is":[8,119],"an":[9],"enzyme,":[10],"which":[11],"catalyzes":[12],"the":[13,19,23,34,37,47,50,65,68,78,101,108,111],"environmentally":[14],"important":[15],"detoxification":[16],"process,":[17],"namely":[18],"hydrolytic":[20],"cleavage":[21],"carbon\u2212halogen":[24],"bond.":[25],"A":[26],"molecular":[27,54,104],"modeling":[28,105],"study":[29,109],"has":[30],"been":[31,61,91],"conducted":[32],"with":[33,93],"structures":[35],"wild-type":[38],"enzyme":[39],"and":[40,74],"its":[41],"mutants":[42],"in":[43,77],"order":[44],"to":[45,63],"investigate":[46],"mechanisms":[48],"dehalogenation":[51,82],"reaction":[52],"at":[53],"level.":[55],"Semiempirical":[56],"quantum":[57],"chemical":[58],"calculations":[59,89],"have":[60,90],"applied":[62],"elucidate":[64],"importance":[66],"active":[69],"site":[70],"residues":[71],"for":[72,107],"kinetic":[73],"thermodynamic":[75],"characteristics":[76],"first":[79],"step":[80],"reaction.":[83],"results":[85],"obtained":[86],"from":[87],"these":[88],"compared":[92],"previously":[94],"published":[95],"experimental":[96],"results.":[97],"strength":[99],"application":[102],"method":[106],"evolutionary":[112],"aspects":[113],"biodegradation":[115],"organic":[117],"pollutants":[118],"discussed.":[120]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}