{"id":"https://openalex.org/W2844370782","doi":"https://doi.org/10.1021/acsearthspacechem.8b00070","title":"Computational Evidence for the Enzymatic Transformation of 2-Hydroxypropylphosphonate to Methylphosphonate","display_name":"Computational Evidence for the Enzymatic Transformation of 2-Hydroxypropylphosphonate to Methylphosphonate","publication_year":2018,"publication_date":"2018-07-12","ids":{"openalex":"https://openalex.org/W2844370782","doi":"https://doi.org/10.1021/acsearthspacechem.8b00070","mag":"2844370782"},"language":"en","primary_location":{"id":"doi:10.1021/acsearthspacechem.8b00070","doi":"https://doi.org/10.1021/acsearthspacechem.8b00070","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acsearthspacechem.8b00070","pdf_url":null,"source":{"id":"https://openalex.org/S4210178290","display_name":"ACS Earth and Space Chemistry","issn_l":"2472-3452","issn":["2472-3452"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-20","russia-white-list-1"],"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":"ACS Earth and Space Chemistry","raw_type":"journal-article"},"volume":null,"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/A5100727831","display_name":"Yanwei Li","orcid":"https://orcid.org/0000-0003-4089-9789","observed_orcids":["https://orcid.org/0000-0003-4089-9789","https://orcid.org/0009-0003-4425-1127"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanwei Li","raw_affiliation_strings":["Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100395123","display_name":"Xiaodan Wang","orcid":"https://orcid.org/0009-0003-0039-7669","observed_orcids":["https://orcid.org/0009-0003-0039-7669"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaodan Wang","raw_affiliation_strings":["Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101738002","display_name":"Ruiming Zhang","orcid":"https://orcid.org/0000-0001-8471-688X","observed_orcids":["https://orcid.org/0000-0001-8471-688X"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ruiming Zhang","raw_affiliation_strings":["Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100395796","display_name":"Junjie Wang","orcid":"https://orcid.org/0000-0002-3397-2813","observed_orcids":["https://orcid.org/0000-0002-3397-2813"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Junjie Wang","raw_affiliation_strings":["Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055785990","display_name":"Zhongyue John Yang","orcid":"https://orcid.org/0000-0003-0395-6617","observed_orcids":["https://orcid.org/0000-0003-0395-6617"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhongyue Yang","raw_affiliation_strings":["Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0003-0395-6617","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078822332","display_name":"Likai Du","orcid":"https://orcid.org/0000-0002-3198-276X","observed_orcids":["https://orcid.org/0000-0002-3198-276X"]},"institutions":[{"id":"https://openalex.org/I204823248","display_name":"Huazhong Agricultural University","ror":"https://ror.org/023b72294","country_code":"CN","type":"education","lineage":["https://openalex.org/I204823248"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Likai Du","raw_affiliation_strings":["Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, Hubei 430070, People\u2019s Republic of China"],"raw_orcid":"https://orcid.org/0000-0002-3198-276X","affiliations":[{"raw_affiliation_string":"Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, Hubei 430070, People\u2019s Republic of China","institution_ids":["https://openalex.org/I204823248"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041306784","display_name":"Xiaowen Tang","orcid":"https://orcid.org/0000-0001-6285-6777","observed_orcids":["https://orcid.org/0000-0001-6285-6777"]},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaowen Tang","raw_affiliation_strings":["School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou, Guangdong 510006, People\u2019s Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou, Guangdong 510006, People\u2019s Republic of China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101692833","display_name":"Qingzhu Zhang","orcid":"https://orcid.org/0000-0001-7505-7755","observed_orcids":["https://orcid.org/0000-0001-7505-7755"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Qingzhu Zhang","raw_affiliation_strings":["Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China"],"raw_orcid":"https://orcid.org/0000-0001-7505-7755","affiliations":[{"raw_affiliation_string":"Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China","institution_ids":["https://openalex.org/I154099455"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037903078","display_name":"Wenxing Wang","orcid":"https://orcid.org/0000-0002-9419-6846","observed_orcids":["https://orcid.org/0000-0002-9419-6846"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wenxing Wang","raw_affiliation_strings":["Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environment Research Institute, Shandong University, Jinan, Shandong 250100, People\u2019s Republic of China","institution_ids":["https://openalex.org/I154099455"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5078822332","https://openalex.org/A5101692833"],"corresponding_institution_ids":["https://openalex.org/I154099455","https://openalex.org/I204823248"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":0.7163,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.60880025,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"2","issue":"9","first_page":"888","last_page":"894"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.6068999767303467,"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":"Chemical Reaction Mechanisms","score":0.6068999767303467,"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/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.16300000250339508,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T11748","display_name":"Organophosphorus compounds synthesis","score":0.14100000262260437,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/methylphosphonate","display_name":"methylphosphonate","score":0.996999979019165},{"id":"https://openalex.org/keywords/c-p-lyase","display_name":"C-P lyase","score":0.777999997138977},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.5529999732971191},{"id":"https://openalex.org/keywords/hydrogen-abstraction","display_name":"hydrogen abstraction","score":0.8610000014305115},{"id":"https://openalex.org/keywords/rate-limiting-step","display_name":"rate-determining step","score":0.8309999704360962},{"id":"https://openalex.org/keywords/intersystem-crossing","display_name":"intersystem crossing","score":0.9380000233650208},{"id":"https://openalex.org/keywords/quantum-mechanics-molecular-mechanics","display_name":"quantum mechanics/molecular mechanics","score":0.7789999842643738}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6466535329818726},{"id":"https://openalex.org/C516920438","wikidata":"https://www.wikidata.org/wiki/Q37129","display_name":"Methane","level":2,"score":0.5338422060012817},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.504412055015564},{"id":"https://openalex.org/C3044715","wikidata":"https://www.wikidata.org/wiki/Q3952437","display_name":"Bond cleavage","level":3,"score":0.46072012186050415},{"id":"https://openalex.org/C204241405","wikidata":"https://www.wikidata.org/wiki/Q461499","display_name":"Transformation (genetics)","level":3,"score":0.45060065388679504},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.43079710006713867},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.41256067156791687},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.39675500988960266},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33602631092071533},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2091212272644043},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1486029028892517},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10632312297821045},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acsearthspacechem.8b00070","doi":"https://doi.org/10.1021/acsearthspacechem.8b00070","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acsearthspacechem.8b00070","pdf_url":null,"source":{"id":"https://openalex.org/S4210178290","display_name":"ACS Earth and Space Chemistry","issn_l":"2472-3452","issn":["2472-3452"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-20","russia-white-list-1"],"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":"ACS Earth and Space Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Climate action","id":"https://metadata.un.org/sdg/13","score":0.821399986743927}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1087928145","display_name":null,"funder_award_id":"21337001","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3497132510","display_name":null,"funder_award_id":"21507073","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3734546904","display_name":null,"funder_award_id":"21577082","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3904034780","display_name":null,"funder_award_id":"2017ZX07202002","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G6449918664","display_name":null,"funder_award_id":"ts201712003","funder_id":"https://openalex.org/F4320338074","funder_display_name":"Government of Shandong Province"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320338074","display_name":"Government of Shandong Province","ror":"https://ror.org/03jjt8440"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1804888502","https://openalex.org/W1988485815","https://openalex.org/W1993860576","https://openalex.org/W2001215047","https://openalex.org/W2006308506","https://openalex.org/W2008421066","https://openalex.org/W2012524263","https://openalex.org/W2012955726","https://openalex.org/W2021863113","https://openalex.org/W2026423508","https://openalex.org/W2028022118","https://openalex.org/W2028360015","https://openalex.org/W2034402828","https://openalex.org/W2052559859","https://openalex.org/W2063386439","https://openalex.org/W2076607925","https://openalex.org/W2084721516","https://openalex.org/W2090315209","https://openalex.org/W2091394431","https://openalex.org/W2091636238","https://openalex.org/W2094941054","https://openalex.org/W2098569468","https://openalex.org/W2102388964","https://openalex.org/W2110872379","https://openalex.org/W2112168108","https://openalex.org/W2132525235","https://openalex.org/W2152411977","https://openalex.org/W2155178307","https://openalex.org/W2160316343","https://openalex.org/W2168009444","https://openalex.org/W2209411965","https://openalex.org/W2254752880","https://openalex.org/W2313003636","https://openalex.org/W2315914087","https://openalex.org/W2320216006","https://openalex.org/W2394087705","https://openalex.org/W2418494431","https://openalex.org/W2441628252","https://openalex.org/W2511523112","https://openalex.org/W2533589668","https://openalex.org/W2571962718","https://openalex.org/W2714334336"],"related_works":["https://openalex.org/W2999966596","https://openalex.org/W2012955726","https://openalex.org/W7097896403","https://openalex.org/W1993860576","https://openalex.org/W2076607925","https://openalex.org/W2320216006","https://openalex.org/W2091636238","https://openalex.org/W7099478860","https://openalex.org/W2090315209","https://openalex.org/W7097008115"],"abstract_inverted_index":{"Understanding":[0],"the":[1,8,21,26,42,67,78,82,90,93,102,127,143,171,182],"origins":[2],"of":[3,11,23,33,44,71,92,95,134,178],"greenhouse":[4],"gas":[5],"methane":[6,58],"in":[7,62,139,161],"ocean":[9],"is":[10,138],"great":[12],"environmental":[13],"importance,":[14],"especially":[15],"for":[16],"global":[17],"climate":[18],"change":[19],"and":[20,99,118,164],"flow":[22],"carbon":[24],"within":[25],"earth":[27],"surface":[28],"system.":[29],"A":[30],"mutant":[31],"(E176H)":[32],"2-hydroxyethylphosphonate":[34],"dioxygenase":[35],"(HEPD)":[36],"has":[37],"been":[38],"reported":[39],"to":[40,47,57,73,97,125,152],"catalyze":[41],"transformation":[43,70,94,103],"2-hydroxypropylphosphonate":[45],"(2-HEP)":[46],"methylphosphonate":[48],"(MPn),":[49],"a":[50,63],"compound":[51],"that":[52,101,175],"can":[53],"be":[54,126],"easily":[55],"transformed":[56],"by":[59],"C\u2013P":[60],"lyase":[61],"marine":[64],"microbe.":[65],"Here,":[66],"HEPD":[68],"E176H-catalyzed":[69],"2-HEP":[72,96],"MPn":[74,98,119],"was":[75,123],"investigated":[76],"at":[77],"molecular":[79],"level":[80],"using":[81],"quantum":[83],"mechanics/molecular":[84],"mechanics":[85],"method.":[86],"The":[87],"results":[88],"evidenced":[89],"feasibility":[91],"highlighted":[100],"contains":[104],"five":[105],"elementary":[106],"steps:":[107],"H":[108,113,121],"abstraction,":[109],"O\u2013O":[110],"bond":[111,116],"cleavage,":[112,117],"transfer,":[114],"C\u2013C":[115],"formation.":[120],"abstraction":[122],"found":[124],"rate-determining":[128,172],"step":[129,173],"with":[130,142],"an":[131],"energy":[132],"barrier":[133],"17.8":[135],"kcal/mol,":[136],"which":[137],"reasonable":[140],"accordance":[141],"experimentally":[144],"determined":[145],"rate":[146],"constant":[147],"(0.38":[148],"s":[149],"\u20131,":[150],"corresponding":[151],"18.0":[153],"kcal/mol).":[154],"Three":[155],"intersystem":[156],"crossing":[157],"events":[158],"were":[159],"involved":[160],"H-abstraction,":[162],"H-transfer,":[163],"MPn-formation":[165],"steps.":[166],"Residue":[167],"electrostatic":[168],"analysis":[169],"on":[170],"suggests":[174],"proper":[176],"mutation":[177],"Tyr174":[179],"may":[180],"improve":[181],"enzymatic":[183],"efficiency.":[184]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2018-07-19T00:00:00"}
