{"id":"https://openalex.org/W2789066160","doi":"https://doi.org/10.1021/acs.jcim.7b00353","title":"Effect of Binding on Enantioselectivity of Epoxide Hydrolase","display_name":"Effect of Binding on Enantioselectivity of Epoxide Hydrolase","publication_year":2018,"publication_date":"2018-02-09","ids":{"openalex":"https://openalex.org/W2789066160","doi":"https://doi.org/10.1021/acs.jcim.7b00353","mag":"2789066160","pmid":"https://pubmed.ncbi.nlm.nih.gov/29424533"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00353","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00353","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":true,"oa_status":"green","oa_url":"http://hdl.handle.net/10072/391471","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029588486","display_name":"Julian Zaugg","orcid":"https://orcid.org/0000-0002-4919-1448"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"The University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Julian Zaugg","raw_affiliation_strings":["School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia"],"raw_orcid":"https://orcid.org/0000-0002-4919-1448","affiliations":[{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022958013","display_name":"Yosephine Gumulya","orcid":"https://orcid.org/0000-0002-0529-404X"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"The University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Yosephine Gumulya","raw_affiliation_strings":["School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia"],"raw_orcid":"https://orcid.org/0000-0002-0529-404X","affiliations":[{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045279138","display_name":"Mikael Bod\u00e9n","orcid":"https://orcid.org/0000-0003-3548-268X"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"The University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Mikael Bod\u00e9n","raw_affiliation_strings":["Institute for Molecular Bioscience, University of Queensland, 4072 Brisbane, Australia","School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia"],"raw_orcid":"https://orcid.org/0000-0003-3548-268X","affiliations":[{"raw_affiliation_string":"Institute for Molecular Bioscience, University of Queensland, 4072 Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]},{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060550957","display_name":"Alan E. Mark","orcid":"https://orcid.org/0000-0001-5880-4798"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"The University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Alan E. Mark","raw_affiliation_strings":["Institute for Molecular Bioscience, University of Queensland, 4072 Brisbane, Australia","School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia"],"raw_orcid":"https://orcid.org/0000-0001-5880-4798","affiliations":[{"raw_affiliation_string":"Institute for Molecular Bioscience, University of Queensland, 4072 Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]},{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066959335","display_name":"Alpeshkumar K. Malde","orcid":"https://orcid.org/0000-0002-8181-1619"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"The University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Alpeshkumar K. Malde","raw_affiliation_strings":["School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia"],"raw_orcid":"https://orcid.org/0000-0002-8181-1619","affiliations":[{"raw_affiliation_string":"School of Chemistry and Molecular Biosciences, University of Queensland, 4072 Brisbane, Australia","institution_ids":["https://openalex.org/I165143802"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5060550957","https://openalex.org/A5066959335"],"corresponding_institution_ids":["https://openalex.org/I165143802"],"apc_list":null,"apc_paid":null,"fwci":0.5585,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.64989788,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"58","issue":"3","first_page":"630","last_page":"640"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10404","display_name":"Enzyme Catalysis and Immobilization","score":0.9994999766349792,"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"}},"topics":[{"id":"https://openalex.org/T10404","display_name":"Enzyme Catalysis and Immobilization","score":0.9994999766349792,"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/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.9994000196456909,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7723292112350464},{"id":"https://openalex.org/keywords/epoxide-hydrolase","display_name":"Epoxide hydrolase","score":0.7308066487312317},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.6873342990875244},{"id":"https://openalex.org/keywords/enantiomer","display_name":"Enantiomer","score":0.6605997085571289},{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.6183896064758301},{"id":"https://openalex.org/keywords/kinetic-resolution","display_name":"Kinetic resolution","score":0.5505490899085999},{"id":"https://openalex.org/keywords/nucleophile","display_name":"Nucleophile","score":0.5198565125465393},{"id":"https://openalex.org/keywords/epoxide","display_name":"Epoxide","score":0.46824705600738525},{"id":"https://openalex.org/keywords/product-inhibition","display_name":"Product inhibition","score":0.43579599261283875},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4144039750099182},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.347485214471817},{"id":"https://openalex.org/keywords/enantioselective-synthesis","display_name":"Enantioselective synthesis","score":0.33065712451934814},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2540028691291809},{"id":"https://openalex.org/keywords/non-competitive-inhibition","display_name":"Non-competitive inhibition","score":0.20849522948265076},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.18428891897201538},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.07714056968688965}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7723292112350464},{"id":"https://openalex.org/C101819947","wikidata":"https://www.wikidata.org/wiki/Q87444516","display_name":"Epoxide hydrolase","level":4,"score":0.7308066487312317},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.6873342990875244},{"id":"https://openalex.org/C486523","wikidata":"https://www.wikidata.org/wiki/Q494483","display_name":"Enantiomer","level":2,"score":0.6605997085571289},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.6183896064758301},{"id":"https://openalex.org/C28173026","wikidata":"https://www.wikidata.org/wiki/Q337361","display_name":"Kinetic resolution","level":4,"score":0.5505490899085999},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.5198565125465393},{"id":"https://openalex.org/C2776920199","wikidata":"https://www.wikidata.org/wiki/Q408028","display_name":"Epoxide","level":3,"score":0.46824705600738525},{"id":"https://openalex.org/C2780434155","wikidata":"https://www.wikidata.org/wiki/Q7247767","display_name":"Product inhibition","level":4,"score":0.43579599261283875},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4144039750099182},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.347485214471817},{"id":"https://openalex.org/C146686406","wikidata":"https://www.wikidata.org/wiki/Q898628","display_name":"Enantioselective synthesis","level":3,"score":0.33065712451934814},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2540028691291809},{"id":"https://openalex.org/C150757390","wikidata":"https://www.wikidata.org/wiki/Q1985205","display_name":"Non-competitive inhibition","level":3,"score":0.20849522948265076},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18428891897201538},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.07714056968688965},{"id":"https://openalex.org/C87644729","wikidata":"https://www.wikidata.org/wiki/Q547502","display_name":"Microsome","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001234","descriptor_name":"Aspergillus niger","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004851","descriptor_name":"Epoxide Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004851","descriptor_name":"Epoxide Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004851","descriptor_name":"Epoxide Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004851","descriptor_name":"Epoxide Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004851","descriptor_name":"Epoxide Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004851","descriptor_name":"Epoxide Hydrolases","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":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010647","descriptor_name":"Phenyl Ethers","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010647","descriptor_name":"Phenyl Ethers","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010647","descriptor_name":"Phenyl Ethers","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010647","descriptor_name":"Phenyl Ethers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010647","descriptor_name":"Phenyl Ethers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010647","descriptor_name":"Phenyl Ethers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":"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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.7b00353","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00353","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:29424533","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29424533","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},{"id":"pmh:oai:espace.library.uq.edu.au:UQ:721815","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306402388","display_name":"Queensland's institutional digital repository (The University of Queensland)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I165143802","host_organization_name":"The University of Queensland","host_organization_lineage":["https://openalex.org/I165143802"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"},{"id":"pmh:oai:research-repository.griffith.edu.au:10072/391471","is_oa":true,"landing_page_url":"http://hdl.handle.net/10072/391471","pdf_url":null,"source":{"id":"https://openalex.org/S4306402548","display_name":"Griffith Research Online (Griffith University, Queensland, Australia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I11701301","host_organization_name":"Griffith University","host_organization_lineage":["https://openalex.org/I11701301"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal article"}],"best_oa_location":{"id":"pmh:oai:research-repository.griffith.edu.au:10072/391471","is_oa":true,"landing_page_url":"http://hdl.handle.net/10072/391471","pdf_url":null,"source":{"id":"https://openalex.org/S4306402548","display_name":"Griffith Research Online (Griffith University, Queensland, Australia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I11701301","host_organization_name":"Griffith University","host_organization_lineage":["https://openalex.org/I11701301"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.7300000190734863}],"awards":[{"id":"https://openalex.org/G7114437127","display_name":null,"funder_award_id":"DP160100865","funder_id":"https://openalex.org/F4320334704","funder_display_name":"Australian Research Council"}],"funders":[{"id":"https://openalex.org/F4320315813","display_name":"Queensland Cyber Infrastructure Foundation","ror":"https://ror.org/03sd43014"},{"id":"https://openalex.org/F4320315885","display_name":"Australian Government","ror":"https://ror.org/0314h5y94"},{"id":"https://openalex.org/F4320332163","display_name":"U.S. Food and Drug Administration","ror":"https://ror.org/034xvzb47"},{"id":"https://openalex.org/F4320334704","display_name":"Australian Research Council","ror":"https://ror.org/05mmh0f86"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":88,"referenced_works":["https://openalex.org/W1415362898","https://openalex.org/W1491824558","https://openalex.org/W1518400853","https://openalex.org/W1526205344","https://openalex.org/W1964682224","https://openalex.org/W1965422733","https://openalex.org/W1965472666","https://openalex.org/W1967437288","https://openalex.org/W1971290752","https://openalex.org/W1971850577","https://openalex.org/W1979860246","https://openalex.org/W1981114702","https://openalex.org/W1985884688","https://openalex.org/W1986861382","https://openalex.org/W1987489304","https://openalex.org/W1991835474","https://openalex.org/W1991998089","https://openalex.org/W1995816895","https://openalex.org/W1999613945","https://openalex.org/W2000340331","https://openalex.org/W2000511824","https://openalex.org/W2004003549","https://openalex.org/W2018175631","https://openalex.org/W2020232487","https://openalex.org/W2026117532","https://openalex.org/W2026205460","https://openalex.org/W2028046413","https://openalex.org/W2029103562","https://openalex.org/W2030971064","https://openalex.org/W2031318672","https://openalex.org/W2035266068","https://openalex.org/W2037788435","https://openalex.org/W2040955773","https://openalex.org/W2043202202","https://openalex.org/W2045332762","https://openalex.org/W2047015012","https://openalex.org/W2047064865","https://openalex.org/W2048722894","https://openalex.org/W2049868663","https://openalex.org/W2050161736","https://openalex.org/W2054410489","https://openalex.org/W2056471647","https://openalex.org/W2062284277","https://openalex.org/W2065283382","https://openalex.org/W2066381187","https://openalex.org/W2072456790","https://openalex.org/W2072491933","https://openalex.org/W2074725519","https://openalex.org/W2076189525","https://openalex.org/W2084087974","https://openalex.org/W2086553251","https://openalex.org/W2086946786","https://openalex.org/W2091279245","https://openalex.org/W2091601323","https://openalex.org/W2093965573","https://openalex.org/W2097247714","https://openalex.org/W2098920315","https://openalex.org/W2101316794","https://openalex.org/W2105668062","https://openalex.org/W2108143168","https://openalex.org/W2112257430","https://openalex.org/W2128572087","https://openalex.org/W2129600264","https://openalex.org/W2130479394","https://openalex.org/W2132629607","https://openalex.org/W2134967712","https://openalex.org/W2135124982","https://openalex.org/W2138858093","https://openalex.org/W2146748197","https://openalex.org/W2154689668","https://openalex.org/W2155554859","https://openalex.org/W2158033057","https://openalex.org/W2160622786","https://openalex.org/W2171268876","https://openalex.org/W2189631135","https://openalex.org/W2220821667","https://openalex.org/W2300539438","https://openalex.org/W2327581403","https://openalex.org/W2328091209","https://openalex.org/W2330799739","https://openalex.org/W2331461295","https://openalex.org/W2345961196","https://openalex.org/W2545300118","https://openalex.org/W2558521868","https://openalex.org/W2605112454","https://openalex.org/W2950002563","https://openalex.org/W2952463507","https://openalex.org/W4239832041"],"related_works":["https://openalex.org/W1996131218","https://openalex.org/W2106529020","https://openalex.org/W2070183419","https://openalex.org/W1979860246","https://openalex.org/W4232140751","https://openalex.org/W2068127484","https://openalex.org/W4214715438","https://openalex.org/W1974201944","https://openalex.org/W2335987103","https://openalex.org/W1966989458"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1],"simulations":[2,153],"and":[3,58,73,126,158,192,211,228],"free":[4],"energy":[5,129],"calculations":[6,130,198],"have":[7,39,86],"been":[8,40],"used":[9],"to":[10,42,79,92,172,185,205],"investigate":[11],"the":[12,18,44,53,66,95,98,101,119,123,152,155,163,173,186,197,201,213,224,235],"effect":[13],"of":[14,20,36,46,55,122,149,162,188,237],"ligand":[15],"binding":[16,96,120],"on":[17],"enantioselectivity":[19,78,89,202],"an":[21],"epoxide":[22,165],"hydrolase":[23],"(EH)":[24],"from":[25],"Aspergillus":[26],"niger.":[27],"Despite":[28],"sharing":[29],"a":[30,33,74,109,136,139,146,189],"common":[31],"mechanism,":[32],"wide":[34,147],"range":[35],"alternative":[37,181],"mechanisms":[38],"proposed":[41],"explain":[43],"origin":[45],"enantiomeric":[47],"selectivity":[48],"in":[49,94,151,169,219,234],"EHs.":[50,238],"By":[51],"comparing":[52],"interactions":[54],"(":[56,59,102,105,190,193],"R)-":[57,103],"S)-glycidyl":[60],"phenyl":[61],"ether":[62],"(GPE)":[63],"with":[64,154],"both":[65,167],"wild":[67],"type":[68],"(WT,":[69],"E":[70,82],"=":[71,83],"3)":[72],"mutant":[75],"showing":[76],"enhanced":[77],"GPE":[80,164],"(LW202,":[81],"193),":[84],"we":[85],"examined":[87],"whether":[88],"is":[90,203],"due":[91,204],"differences":[93],"pose,":[97],"affinity":[99],"for":[100,138],"or":[104,108],"S)-":[106,191],"enantiomers,":[107],"kinetic":[110,206],"effect.":[111],"The":[112,142],"two":[113,143],"enantiomers":[114],"were":[115],"easily":[116],"accommodated":[117],"within":[118],"pockets":[121],"WT":[124],"enzyme":[125,134],"LW202.":[127],"Free":[128],"suggested":[131],"that":[132,180,200,212,215],"neither":[133],"had":[135],"preference":[137],"given":[140],"enantiomer.":[141],"substrates":[144],"sampled":[145],"variety":[148],"conformations":[150],"sterically":[156],"hindered":[157],"unhindered":[159],"carbon":[160],"atoms":[161],"ring":[166],"coming":[168],"close":[170],"proximity":[171],"nucleophilic":[174],"aspartic":[175],"acid":[176],"residue.":[177],"This":[178],"suggests":[179],"pathways":[182],"could":[183],"lead":[184],"formation":[187],"R)-diol":[194],"product.":[195],"Together,":[196],"suggest":[199],"rather":[207],"than":[208],"thermodynamic":[209],"effects":[210],"assumption":[214],"one":[216,220],"substrate":[217],"results":[218],"product":[221],"when":[222],"interpreting":[223],"available":[225],"experimental":[226],"data":[227],"deriving":[229],"E-values":[230],"may":[231],"be":[232],"inappropriate":[233],"case":[236]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}