{"id":"https://openalex.org/W2921732739","doi":"https://doi.org/10.1021/acs.jcim.8b00857","title":"Molecular Modeling Investigation of the Interaction between <i>Humicola insolens</i> Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation","display_name":"Molecular Modeling Investigation of the Interaction between <i>Humicola insolens</i> Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation","publication_year":2019,"publication_date":"2019-03-07","ids":{"openalex":"https://openalex.org/W2921732739","doi":"https://doi.org/10.1021/acs.jcim.8b00857","mag":"2921732739","pmid":"https://pubmed.ncbi.nlm.nih.gov/30844270"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00857","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00857","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/A5089234737","display_name":"Lisbeth R. Kj\u00f8lbye","orcid":"https://orcid.org/0000-0003-2834-3411"},"institutions":[{"id":"https://openalex.org/I204337017","display_name":"Aarhus University","ror":"https://ror.org/01aj84f44","country_code":"DK","type":"education","lineage":["https://openalex.org/I204337017"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Lisbeth Ravnkilde Kj\u00f8lbye","raw_affiliation_strings":["Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark","institution_ids":["https://openalex.org/I204337017"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072142521","display_name":"Anne Kj\u00e6r Laustsen","orcid":null},"institutions":[{"id":"https://openalex.org/I204337017","display_name":"Aarhus University","ror":"https://ror.org/01aj84f44","country_code":"DK","type":"education","lineage":["https://openalex.org/I204337017"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Anne Laustsen","raw_affiliation_strings":["Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark","institution_ids":["https://openalex.org/I204337017"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037390510","display_name":"M. Vestergaard","orcid":"https://orcid.org/0000-0002-8939-8099"},"institutions":[{"id":"https://openalex.org/I204337017","display_name":"Aarhus University","ror":"https://ror.org/01aj84f44","country_code":"DK","type":"education","lineage":["https://openalex.org/I204337017"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Mikkel Vestergaard","raw_affiliation_strings":["Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark","institution_ids":["https://openalex.org/I204337017"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085114391","display_name":"Xavier P\u00e9riole","orcid":"https://orcid.org/0000-0002-2087-5061"},"institutions":[{"id":"https://openalex.org/I204337017","display_name":"Aarhus University","ror":"https://ror.org/01aj84f44","country_code":"DK","type":"education","lineage":["https://openalex.org/I204337017"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Xavier Periole","raw_affiliation_strings":["Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark","institution_ids":["https://openalex.org/I204337017"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031181295","display_name":"Leonardo De Maria","orcid":"https://orcid.org/0000-0002-8061-4242"},"institutions":[{"id":"https://openalex.org/I106887733","display_name":"Novozymes (Denmark)","ror":"https://ror.org/03ejz0s07","country_code":"DK","type":"company","lineage":["https://openalex.org/I106887733","https://openalex.org/I2801134892","https://openalex.org/I4210159963"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Leonardo De Maria","raw_affiliation_strings":["Novozymes A/S, DK-2880 Bagsv\u00e6rd, Denmark"],"affiliations":[{"raw_affiliation_string":"Novozymes A/S, DK-2880 Bagsv\u00e6rd, Denmark","institution_ids":["https://openalex.org/I106887733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053513211","display_name":"Allan Svendsen","orcid":"https://orcid.org/0000-0002-0684-9967"},"institutions":[{"id":"https://openalex.org/I106887733","display_name":"Novozymes (Denmark)","ror":"https://ror.org/03ejz0s07","country_code":"DK","type":"company","lineage":["https://openalex.org/I106887733","https://openalex.org/I2801134892","https://openalex.org/I4210159963"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Allan Svendsen","raw_affiliation_strings":["Novozymes A/S, DK-2880 Bagsv\u00e6rd, Denmark"],"affiliations":[{"raw_affiliation_string":"Novozymes A/S, DK-2880 Bagsv\u00e6rd, Denmark","institution_ids":["https://openalex.org/I106887733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012994625","display_name":"Andrea Coletta","orcid":"https://orcid.org/0000-0003-4032-394X"},"institutions":[{"id":"https://openalex.org/I204337017","display_name":"Aarhus University","ror":"https://ror.org/01aj84f44","country_code":"DK","type":"education","lineage":["https://openalex.org/I204337017"]}],"countries":["DK"],"is_corresponding":true,"raw_author_name":"Andrea Coletta","raw_affiliation_strings":["Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark","institution_ids":["https://openalex.org/I204337017"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004658783","display_name":"Birgit Schi\u00f8tt","orcid":"https://orcid.org/0000-0001-9937-1562"},"institutions":[{"id":"https://openalex.org/I204337017","display_name":"Aarhus University","ror":"https://ror.org/01aj84f44","country_code":"DK","type":"education","lineage":["https://openalex.org/I204337017"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Birgit Schi\u00f8tt","raw_affiliation_strings":["Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark","institution_ids":["https://openalex.org/I204337017"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5012994625"],"corresponding_institution_ids":["https://openalex.org/I204337017"],"apc_list":null,"apc_paid":null,"fwci":0.9448,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.74081723,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"59","issue":"5","first_page":"1977","last_page":"1987"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9914000034332275,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9914000034332275,"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/T10753","display_name":"Microplastics and Plastic Pollution","score":0.989300012588501,"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/T11124","display_name":"Protein purification and stability","score":0.9736999869346619,"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/cutinase","display_name":"Cutinase","score":0.9666711091995239},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8103945255279541},{"id":"https://openalex.org/keywords/pulmonary-surfactant","display_name":"Pulmonary surfactant","score":0.6835525035858154},{"id":"https://openalex.org/keywords/micelle","display_name":"Micelle","score":0.6386398673057556},{"id":"https://openalex.org/keywords/sodium-dodecyl-sulfate","display_name":"Sodium dodecyl sulfate","score":0.5857881307601929},{"id":"https://openalex.org/keywords/hydrolase","display_name":"Hydrolase","score":0.5383065938949585},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.5162898898124695},{"id":"https://openalex.org/keywords/critical-micelle-concentration","display_name":"Critical micelle concentration","score":0.45627349615097046},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.4531949758529663},{"id":"https://openalex.org/keywords/hydrophobic-effect","display_name":"Hydrophobic effect","score":0.42796722054481506},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.35059335827827454},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.32732677459716797},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.16512468457221985},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15337881445884705}],"concepts":[{"id":"https://openalex.org/C2777613533","wikidata":"https://www.wikidata.org/wiki/Q4273972","display_name":"Cutinase","level":3,"score":0.9666711091995239},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8103945255279541},{"id":"https://openalex.org/C58226133","wikidata":"https://www.wikidata.org/wiki/Q1324199","display_name":"Pulmonary surfactant","level":2,"score":0.6835525035858154},{"id":"https://openalex.org/C11268172","wikidata":"https://www.wikidata.org/wiki/Q421110","display_name":"Micelle","level":3,"score":0.6386398673057556},{"id":"https://openalex.org/C2778913249","wikidata":"https://www.wikidata.org/wiki/Q422241","display_name":"Sodium dodecyl sulfate","level":2,"score":0.5857881307601929},{"id":"https://openalex.org/C2780120296","wikidata":"https://www.wikidata.org/wiki/Q96286","display_name":"Hydrolase","level":3,"score":0.5383065938949585},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.5162898898124695},{"id":"https://openalex.org/C64237528","wikidata":"https://www.wikidata.org/wiki/Q607000","display_name":"Critical micelle concentration","level":4,"score":0.45627349615097046},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.4531949758529663},{"id":"https://openalex.org/C90260826","wikidata":"https://www.wikidata.org/wiki/Q899157","display_name":"Hydrophobic effect","level":2,"score":0.42796722054481506},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.35059335827827454},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.32732677459716797},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.16512468457221985},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15337881445884705}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002265","descriptor_name":"Carboxylic Ester Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004789","descriptor_name":"Enzyme Activation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004789","descriptor_name":"Enzyme Activation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004789","descriptor_name":"Enzyme Activation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007915","descriptor_name":"Lepidoptera","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D007915","descriptor_name":"Lepidoptera","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D007915","descriptor_name":"Lepidoptera","qualifier_ui":"Q000201","qualifier_name":"enzymology","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":"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":"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":"D012967","descriptor_name":"Sodium Dodecyl Sulfate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012967","descriptor_name":"Sodium Dodecyl Sulfate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012967","descriptor_name":"Sodium Dodecyl Sulfate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013501","descriptor_name":"Surface-Active Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013501","descriptor_name":"Surface-Active Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013501","descriptor_name":"Surface-Active Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.8b00857","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00857","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:30844270","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30844270","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:pure.atira.dk:publications/9da1ee39-1e4b-4777-84c1-6113d05575d4","is_oa":false,"landing_page_url":"https://pure.au.dk/portal/en/publications/9da1ee39-1e4b-4777-84c1-6113d05575d4","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Kjolbye, L R, Laustsen, A, Vestergaard, M, Periole, X, De Maria, L, Svendsen, A, Coletta, A & Schiott, B 2019, 'Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation', Journal of Chemical Information and Modeling, vol. 59, no. 5, pp. 1977-1987. https://doi.org/10.1021/acs.jcim.8b00857","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1111876866","display_name":null,"funder_award_id":"DFF-FTP 0602-01788b","funder_id":"https://openalex.org/F4320322928","funder_display_name":"Danmarks Frie Forskningsfond"}],"funders":[{"id":"https://openalex.org/F4320321446","display_name":"Aarhus Universitets Forskningsfond","ror":"https://ror.org/01aj84f44"},{"id":"https://openalex.org/F4320322928","display_name":"Danmarks Frie Forskningsfond","ror":"https://ror.org/02sptwz63"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1929909656","https://openalex.org/W1971055750","https://openalex.org/W1973940263","https://openalex.org/W1977802438","https://openalex.org/W1998036936","https://openalex.org/W2000862768","https://openalex.org/W2007923318","https://openalex.org/W2010614626","https://openalex.org/W2011301426","https://openalex.org/W2013305391","https://openalex.org/W2015840153","https://openalex.org/W2019235724","https://openalex.org/W2025566860","https://openalex.org/W2029667189","https://openalex.org/W2031990419","https://openalex.org/W2033785611","https://openalex.org/W2035266068","https://openalex.org/W2057477511","https://openalex.org/W2059726111","https://openalex.org/W2060872117","https://openalex.org/W2067174909","https://openalex.org/W2075943744","https://openalex.org/W2081693079","https://openalex.org/W2085803154","https://openalex.org/W2089061227","https://openalex.org/W2091620259","https://openalex.org/W2101292270","https://openalex.org/W2108541427","https://openalex.org/W2109154308","https://openalex.org/W2111860412","https://openalex.org/W2128572087","https://openalex.org/W2143827766","https://openalex.org/W2152997175","https://openalex.org/W2157529471","https://openalex.org/W2165779834","https://openalex.org/W2230891681","https://openalex.org/W2319752835","https://openalex.org/W2417920938","https://openalex.org/W2510475640","https://openalex.org/W2613209180","https://openalex.org/W2745990879","https://openalex.org/W4297092563"],"related_works":["https://openalex.org/W2078699603","https://openalex.org/W4380356815","https://openalex.org/W2249239836","https://openalex.org/W2076698426","https://openalex.org/W933777286","https://openalex.org/W3014672127","https://openalex.org/W1981202203","https://openalex.org/W2884189125","https://openalex.org/W362972563","https://openalex.org/W3171734201"],"abstract_inverted_index":{"One":[0],"of":[1,6,20,40,97,121,128,145,151,159,168,170,194,208,217,226,251],"the":[2,31,45,48,51,63,110,131,141,149,152,166,177,191,206,209,212,218,229],"largest":[3],"commercial":[4],"applications":[5],"enzymes":[7],"and":[8,50,65,114,135,143,203],"surfactants":[9],"is":[10,39,72,188],"as":[11,138,140,237],"main":[12],"components":[13],"in":[14,25,78,124],"modern":[15],"detergents.":[16],"The":[17,58],"high":[18],"concentration":[19],"surfactant":[21,52],"compounds":[22],"usually":[23],"present":[24],"detergents":[26,79],"can,":[27],"however,":[28,92],"negatively":[29],"affect":[30],"enzymatic":[32,213],"activity.":[33],"To":[34],"remedy":[35],"this":[36,106],"drawback,":[37],"it":[38],"great":[41],"importance":[42],"to":[43,81,205,211,222,235,245],"characterize":[44],"interaction":[46,111,132],"between":[47,112,133],"enzyme":[49,60],"molecules":[53,172],"at":[54,241],"an":[55,102],"atomistic":[56],"resolution.":[57],"protein":[59],"cutinase":[61,160,178],"from":[62,228],"thermophilic":[64],"saprophytic":[66],"fungus":[67],"called":[68],"Humicola":[69],"insolens":[70],"(HiC)":[71],"a":[73,157,181,197,224],"promising":[74],"candidate":[75],"for":[76,185,201],"use":[77],"thanks":[80],"its":[82],"hydrolase":[83],"activity":[84],"targeting":[85],"mostly":[86],"biopolyesters":[87],"(e.g.,":[88],"cutin).":[89],"HiC":[90,113,122,134,195,234],"is,":[91],"inhibited":[93],"by":[94,162],"low":[95],"concentrations":[96,127],"sodium":[98],"dodecyl":[99],"sulfate":[100],"(SDS),":[101],"ubiquitous":[103],"surfactant.":[104],"In":[105],"work,":[107],"we":[108],"investigate":[109],"SDS":[115,129,136,146,171,187,230,243,249],"using":[116],"molecular":[117],"dynamics":[118,144],"simulations.":[119],"Simulations":[120],"dissolved":[123],"different":[125],"aqueous":[126],"show":[130],"monomers,":[137],"well":[139],"formation":[142],"micelles":[147,202],"on":[148,173,176,233],"surface":[150],"enzyme.":[153],"These":[154],"results":[155],"suggest":[156,223],"mechanism":[158],"inhibition":[161,250],"SDS,":[163],"which":[164],"involves":[165],"nucleation":[167,199],"aggregates":[169],"hydrophobic":[174],"patches":[175],"surface.":[179],"Notably,":[180],"primary":[182],"binding":[183,231,244],"site":[184,193,232],"monomeric":[186],"identified":[189],"near":[190],"active":[192],"constituting":[196],"possible":[198],"point":[200],"leading":[204],"blockage":[207],"entrance":[210],"site.":[214],"Detailed":[215],"analysis":[216],"simulations":[219],"allow":[220],"us":[221],"set":[225],"residues":[227],"probe":[236],"engineered":[238],"mutations":[239],"aimed":[240],"reducing":[242],"HiC,":[246],"thereby":[247],"decreasing":[248],"HiC.":[252]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2}],"updated_date":"2026-04-11T08:14:18.477133","created_date":"2019-03-22T00:00:00"}
