{"id":"https://openalex.org/W2096549104","doi":"https://doi.org/10.1002/jcc.21238","title":"Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase","display_name":"Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase","publication_year":2009,"publication_date":"2009-04-07","ids":{"openalex":"https://openalex.org/W2096549104","doi":"https://doi.org/10.1002/jcc.21238","mag":"2096549104","pmid":"https://pubmed.ncbi.nlm.nih.gov/19353598","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/2754597"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.21238","doi":"https://doi.org/10.1002/jcc.21238","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.21238","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.21238","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.21238","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100333386","display_name":"Xin Zhang","orcid":"https://orcid.org/0000-0003-3559-2096","observed_orcids":["https://orcid.org/0000-0003-3559-2096"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]},{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Xin Zhang","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, USA","Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, USA","institution_ids":["https://openalex.org/I141649380"]},{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","institution_ids":["https://openalex.org/I141649380"]},{"raw_affiliation_string":"State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065291000","display_name":"Ruibo Wu","orcid":"https://orcid.org/0000-0002-1984-046X","observed_orcids":["https://orcid.org/0000-0002-1984-046X","https://orcid.org/0000-0002-6944-8482","https://orcid.org/0009-0005-7224-2089"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ruibo Wu","raw_affiliation_strings":["State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078595805","display_name":"Lingchun Song","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]},{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Lingchun Song","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","institution_ids":["https://openalex.org/I141649380"]},{"raw_affiliation_string":"State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036253440","display_name":"Yu\u2010Chun Lin","orcid":"https://orcid.org/0000-0002-6711-207X","observed_orcids":["https://orcid.org/0000-0002-6711-207X","https://orcid.org/0000-0003-1470-4159"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yuchun Lin","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","institution_ids":["https://openalex.org/I141649380"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112048053","display_name":"Menghai Lin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Menghai Lin","raw_affiliation_strings":["State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018002453","display_name":"Zexing Cao","orcid":"https://orcid.org/0000-0003-0803-7732","observed_orcids":["https://orcid.org/0000-0003-0803-7732"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zexing Cao","raw_affiliation_strings":["State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005841986","display_name":"Wei Wu","orcid":"https://orcid.org/0000-0002-6139-5443","observed_orcids":["https://orcid.org/0000-0002-6139-5443"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wei Wu","raw_affiliation_strings":["State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011717029","display_name":"Yirong Mo","orcid":"https://orcid.org/0000-0002-2994-7754","observed_orcids":["https://orcid.org/0000-0002-2994-7754"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]},{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Yirong Mo","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","institution_ids":["https://openalex.org/I141649380"]},{"raw_affiliation_string":"State Key Laboratory for Physical Chemistry of Solid States, Department of Chemistry, College of Chemistry and Chemical Engineering, Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China","institution_ids":["https://openalex.org/I191208505"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5011717029"],"corresponding_institution_ids":["https://openalex.org/I141649380","https://openalex.org/I191208505"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":1.3688,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.78254194,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":92,"max":99},"biblio":{"volume":"30","issue":"15","first_page":"2388","last_page":"2401"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.9419000148773193,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.9419000148773193,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.023099999874830246,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12412","display_name":"Enzyme function and inhibition","score":0.007300000172108412,"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/phosphotriesterase","display_name":"phosphotriesterase","score":0.9940000176429749},{"id":"https://openalex.org/keywords/organophosphorus-hydrolase","display_name":"organophosphorus hydrolase","score":0.8320000171661377},{"id":"https://openalex.org/keywords/zinc-enzymes","display_name":"zinc metalloenzyme","score":0.6430000066757202},{"id":"https://openalex.org/keywords/zinc-coordination","display_name":"zinc coordination","score":0.4129999876022339},{"id":"https://openalex.org/keywords/sn2-reaction","display_name":"SN2 reaction","score":0.8629999756813049},{"id":"https://openalex.org/keywords/enzyme-engineering","display_name":"enzyme engineering","score":0.6949999928474426},{"id":"https://openalex.org/keywords/qm-mm-molecular-dynamics","display_name":"QM/MM molecular dynamics","score":0.5540000200271606}],"concepts":[{"id":"https://openalex.org/C2777207434","wikidata":"https://www.wikidata.org/wiki/Q416108","display_name":"Paraoxon","level":4,"score":0.9592519402503967},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8387165069580078},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7550786733627319},{"id":"https://openalex.org/C2775896084","wikidata":"https://www.wikidata.org/wiki/Q425597","display_name":"Hydroxide","level":2,"score":0.7276037931442261},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.5924821496009827},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.43415671586990356},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3976862132549286},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.36829543113708496},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.2542338967323303},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2345881164073944},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1983557939529419},{"id":"https://openalex.org/C2778816929","wikidata":"https://www.wikidata.org/wiki/Q22676679","display_name":"Acetylcholinesterase","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006868","descriptor_name":"Hydrolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010261","descriptor_name":"Paraoxon","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D044345","descriptor_name":"Phosphoric Triester Hydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D044345","descriptor_name":"Phosphoric Triester Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1002/jcc.21238","doi":"https://doi.org/10.1002/jcc.21238","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.21238","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.21238","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:19353598","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19353598","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:2754597","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2754597","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"J Comput Chem","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1002/jcc.21238","doi":"https://doi.org/10.1002/jcc.21238","is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.21238","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.21238","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5844893405","display_name":"Modeling and Engineering of Phosphotriesterase (PTE)","funder_award_id":"R15GM074633","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320325434","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W2096549104.pdf"},"referenced_works_count":112,"referenced_works":["https://openalex.org/W105269333","https://openalex.org/W179078943","https://openalex.org/W1491276218","https://openalex.org/W1542029403","https://openalex.org/W1558185244","https://openalex.org/W1574816328","https://openalex.org/W1592741796","https://openalex.org/W1604752385","https://openalex.org/W1963485224","https://openalex.org/W1963630470","https://openalex.org/W1967437288","https://openalex.org/W1973741311","https://openalex.org/W1974658117","https://openalex.org/W1974749543","https://openalex.org/W1980244533","https://openalex.org/W1980635417","https://openalex.org/W1982416717","https://openalex.org/W1986025575","https://openalex.org/W1986506484","https://openalex.org/W1987118807","https://openalex.org/W1987448195","https://openalex.org/W1988485815","https://openalex.org/W1988636074","https://openalex.org/W1992892547","https://openalex.org/W1993177346","https://openalex.org/W1993231572","https://openalex.org/W1996768706","https://openalex.org/W1996914499","https://openalex.org/W1997173539","https://openalex.org/W1998870918","https://openalex.org/W1999025443","https://openalex.org/W2000391625","https://openalex.org/W2001834673","https://openalex.org/W2004303971","https://openalex.org/W2004950467","https://openalex.org/W2007764378","https://openalex.org/W2008138218","https://openalex.org/W2014020908","https://openalex.org/W2014396096","https://openalex.org/W2016544825","https://openalex.org/W2022563581","https://openalex.org/W2022911981","https://openalex.org/W2024872256","https://openalex.org/W2025267291","https://openalex.org/W2026423508","https://openalex.org/W2027408247","https://openalex.org/W2027815611","https://openalex.org/W2028022118","https://openalex.org/W2031314489","https://openalex.org/W2035272580","https://openalex.org/W2042588029","https://openalex.org/W2042906342","https://openalex.org/W2043700296","https://openalex.org/W2044941662","https://openalex.org/W2047458942","https://openalex.org/W2054285456","https://openalex.org/W2054889291","https://openalex.org/W2060435488","https://openalex.org/W2062731676","https://openalex.org/W2063060974","https://openalex.org/W2065698723","https://openalex.org/W2071765186","https://openalex.org/W2071822446","https://openalex.org/W2072441471","https://openalex.org/W2073964704","https://openalex.org/W2074572100","https://openalex.org/W2075409576","https://openalex.org/W2075975972","https://openalex.org/W2077973224","https://openalex.org/W2078243332","https://openalex.org/W2078633678","https://openalex.org/W2080120578","https://openalex.org/W2080149707","https://openalex.org/W2080768446","https://openalex.org/W2081897566","https://openalex.org/W2081962393","https://openalex.org/W2083993424","https://openalex.org/W2086724237","https://openalex.org/W2086795417","https://openalex.org/W2087310771","https://openalex.org/W2087630373","https://openalex.org/W2089411231","https://openalex.org/W2089435380","https://openalex.org/W2089783590","https://openalex.org/W2093084945","https://openalex.org/W2094516606","https://openalex.org/W2094941054","https://openalex.org/W2098709503","https://openalex.org/W2102165048","https://openalex.org/W2103636724","https://openalex.org/W2114941556","https://openalex.org/W2115458478","https://openalex.org/W2117518744","https://openalex.org/W2125087074","https://openalex.org/W2126754172","https://openalex.org/W2127336290","https://openalex.org/W2132334029","https://openalex.org/W2133566550","https://openalex.org/W2136758633","https://openalex.org/W2136913776","https://openalex.org/W2141838908","https://openalex.org/W2143315188","https://openalex.org/W2144769216","https://openalex.org/W2148379559","https://openalex.org/W2154181301","https://openalex.org/W2156562833","https://openalex.org/W2160294964","https://openalex.org/W2162166182","https://openalex.org/W2165400852","https://openalex.org/W2171893485","https://openalex.org/W2786774014","https://openalex.org/W4244164891"],"related_works":["https://openalex.org/W2144769216","https://openalex.org/W4280550870","https://openalex.org/W2167593737","https://openalex.org/W2034112223","https://openalex.org/W2080768446","https://openalex.org/W2340149505","https://openalex.org/W2086795417","https://openalex.org/W2325004755","https://openalex.org/W4200154612","https://openalex.org/W3129486589"],"abstract_inverted_index":{"Combined":[0],"QM(PM3)/MM":[1],"molecular":[2],"dynamics":[3],"simulations":[4,141],"together":[5],"with":[6,85,180,191,230,240],"QM(DFT)/MM":[7],"optimizations":[8],"for":[9,35,243],"key":[10,104],"configurations":[11],"have":[12],"been":[13],"performed":[14],"to":[15,54,129,158,188,196,210,216,237],"elucidate":[16],"the":[17,22,30,32,36,45,55,62,67,72,80,93,103,107,114,117,132,136,143,148,152,155,160,167,172,177,198,207,211,226,231,244],"enzymatic":[18],"catalysis":[19],"mechanism":[20],"on":[21],"detoxification":[23,245],"of":[24,44,83,116,154,246],"paraoxon":[25,50,157],"by":[26],"phosphotriesterase":[27],"(PTE).":[28],"In":[29],"simulations,":[31],"PM3":[33],"parameters":[34],"phosphorous":[37,173],"atom":[38],"were":[39],"reoptimized.":[40],"The":[41,98],"equilibrated":[42],"configuration":[43],"enzyme/substrate":[46],"complex":[47],"showed":[48,146],"that":[49,71,147,204],"can":[51,224],"strongly":[52],"bind":[53],"more":[56],"solvent-exposed":[57],"metal":[58],"ion":[59,126,170],"Zn(beta),":[60],"but":[61,110],"free":[63],"energy":[64],"profile":[65],"along":[66],"binding":[68,73],"path":[69],"demonstrated":[70],"is":[74,151,195,206],"thermodynamically":[75],"unfavorable.":[76],"This":[77],"explains":[78],"why":[79],"crystal":[81],"structures":[82],"PTE":[84,190],"substrate":[86],"analogues":[87],"often":[88],"exhibit":[89],"long":[90],"distances":[91],"between":[92,135],"phosphoral":[94],"oxygen":[95],"and":[96,138,145,175,214],"Zn(beta).":[97],"subsequent":[99],"SN2":[100],"reaction":[101],"plays":[102],"role":[105],"in":[106],"whole":[108],"process,":[109],"controversies":[111],"exist":[112],"over":[113],"identity":[115],"nucleophilic":[118],"species,":[119],"which":[120,223],"could":[121,234],"be":[122],"either":[123],"a":[124,181,185,238],"hydroxide":[125,169],"terminally":[127],"coordinated":[128],"Zn(alpha)":[130],"or":[131,218,220],"micro-hydroxo":[133],"bridge":[134],"alpha-":[137],"beta-metals.":[139],"Our":[140],"supported":[142],"latter":[144],"rate-limiting":[149],"step":[150],"distortion":[153],"bound":[156],"approach":[159],"bridging":[161,168],"hydroxide.":[162],"After":[163],"this":[164],"preparation":[165],"step,":[166],"attacks":[171],"center":[174],"replaces":[176],"diethyl":[178],"phosphate":[179],"low":[182],"barrier.":[183],"Thus,":[184],"plausible":[186],"way":[187],"engineer":[189],"enhanced":[192,241],"catalytic":[193],"activity":[194,242],"stabilize":[197],"deformed":[199],"paraoxon.":[200],"Conformational":[201],"analyses":[202],"indicate":[203],"Trp131":[205],"closest":[208],"residue":[209],"phosphoryl":[212,232],"oxygen,":[213,233],"mutations":[215],"Arg":[217],"Gln":[219],"even":[221],"Lys,":[222],"shorten":[225],"hydrogen":[227],"bond":[228],"distance":[229],"potentially":[235],"lead":[236],"mutant":[239],"organophosphates.":[247]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":5}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
