{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T20:04:45Z","timestamp":1791576285224,"version":"4.3.4"},"reference-count":144,"publisher":"American Chemical Society (ACS)","issue":"14","license":[{"start":{"date-parts":[[2024,3,26]],"date-time":"2024-03-26T00:00:00Z","timestamp":1711411200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004189","name":"Max-Planck-Gesellschaft","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004189","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Max-Planck-Institut f?r Kohlenforschung"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Am. Chem. Soc."],"published-print":{"date-parts":[[2024,4,10]]},"DOI":"10.1021\/jacs.3c13169","type":"journal-article","created":{"date-parts":[[2024,3,26]],"date-time":"2024-03-26T09:50:17Z","timestamp":1711446617000},"page":"9640-9656","source":"Crossref","is-referenced-by-count":12,"title":["Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II"],"prefix":"10.1021","volume":"146","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1580-3215","authenticated-orcid":true,"given":"Mursaleem","family":"Ansari","sequence":"first","affiliation":[{"name":"Max-Planck-Institut f\u00fcr Kohlenforschung, Kaiser-Wilhelm-Platz 1, M\u00fclheim an der Ruhr 45470, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5830-7425","authenticated-orcid":true,"given":"Sinjini","family":"Bhattacharjee","sequence":"additional","affiliation":[{"name":"Max-Planck-Institut f\u00fcr Kohlenforschung, Kaiser-Wilhelm-Platz 1, M\u00fclheim an der Ruhr 45470, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2146-9065","authenticated-orcid":true,"given":"Dimitrios A.","family":"Pantazis","sequence":"additional","affiliation":[{"name":"Max-Planck-Institut f\u00fcr Kohlenforschung, Kaiser-Wilhelm-Platz 1, M\u00fclheim an der Ruhr 45470, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,3,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1039\/b210426c"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1006\/abbi.1998.0941"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(18)89198-0"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ja991997c"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(18)53627-9"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/bi00013a024"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/nsb913"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(96)00035-4"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/nsb1297-1032"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1590\/S1415-47572012000600016"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.plaphy.2010.08.016"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1006\/abio.1997.2293"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1042\/bj1880643"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","unstructured":"Halliwell, B.; Gutteridge, J. M. C. In\n                      Methods Enzymol\n                      . Academic Press: 1990; Vol. 186, p 1\u201385.","DOI":"10.1016\/0076-6879(90)86093-B"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.freeradbiomed.2018.03.033"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.2165\/00002512-200118090-00004"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms13445"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202103010"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/S0891-5849(97)00451-6"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1515\/chem-2018-0083"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.7b00463"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/S0958-1669(00)00143-9"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2009.02.028"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1126\/science.1096897"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1126\/science.1244373"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1007\/s00775-016-1430-3"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2005.12.019"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ja054074s"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.104.041590"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/417463a"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c09108"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1007\/s007750100296"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/bi034058c"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(17)39637-0"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ja503588n"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.3c00514"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ja00389a094"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2021.111548"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1039\/b505407a"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.200400633"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20446"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.200890189"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200802019"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp40874k"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.5b00872"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.abb.2010.07.016"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b02714"},{"key":"ref48\/cit48","volume-title":"Amber 2020","author":"Case D. A.","year":"2020"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gks375"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref52\/cit52","volume-title":"An Examination of Conformational Flexibility in Porphyrins and Bulky-ligand Binding in Myoglobin","author":"Giammona D. A.","year":"1984"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref59\/cit59","unstructured":"Thiel, W. In\n                      Multiscale Simulation Methods in Molecular Sciences, NIC Series\n                      ; Grotendorst, J.; Attig, N.; Bl\u00fcgel, S.; Marx, D., Eds. Institute for Advanced Simulation, Forschungszentrum Julich: Julich, Germany, 2009; Vol. 42, p 203\u2013214."},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1606"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c02405"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00753"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1039\/b515623h"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP00502A"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/1.4927476"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1039\/c1dt11331c"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b09560"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c01180"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/ja101281e"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c11083"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1039\/D2FD00174H"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/jp803174m"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1016\/S0020-1693(02)01031-9"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/ic801535v"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20402"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/ic020640y"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.6b02540"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26394"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1063\/1.1383587"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01152"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00823"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1039\/c0cp02792h"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP01045D"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c06046"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)00621-A"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050244"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1039\/D1CC00705J"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M110.183483"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M602602200"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2015.04.010"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00265"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00370"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-020-0197-9"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1039\/D2DT02559K"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1126\/science.1254398"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/ar700066p"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1021\/cr9900275"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/ja057876w"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1021\/bi00315a033"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1021\/ja00284a054"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.3390\/antiox12020303"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1021\/ct700187z"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1021\/bi061647k"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1021\/ja964352a"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1021\/ja00024a031"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1021\/ja00259a039"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1021\/ja00318a021"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.73.5.1384"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(82)85016-1"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0708299105"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1021\/ic3021723"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201807366"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200905366"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1021\/ic050129f"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1021\/jp0615961"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.75.180401"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2004.04.011"},{"key":"ref120\/cit120","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)00095-0"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1063\/1.1419062"},{"key":"ref122\/cit122","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.64.045109"},{"key":"ref123\/cit123","doi-asserted-by":"publisher","DOI":"10.1021\/ja00086a024"},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c07216"},{"key":"ref125\/cit125","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.39.1595"},{"key":"ref126\/cit126","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201301913"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1021\/ja200560z"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2004.11.004"},{"key":"ref129\/cit129","doi-asserted-by":"publisher","DOI":"10.1023\/A:1012621317798"},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1021\/ja077823+"},{"key":"ref131\/cit131","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200803740"},{"key":"ref132\/cit132","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201810227"},{"key":"ref133\/cit133","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00295"},{"key":"ref134\/cit134","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c03085"},{"key":"ref135\/cit135","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b07633"},{"key":"ref136\/cit136","doi-asserted-by":"publisher","DOI":"10.1021\/bi100238r"},{"key":"ref137\/cit137","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0603159103"},{"key":"ref138\/cit138","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1918936117"},{"key":"ref139\/cit139","doi-asserted-by":"publisher","DOI":"10.1038\/35021099"},{"key":"ref140\/cit140","doi-asserted-by":"publisher","DOI":"10.1107\/S2059798319000317"},{"key":"ref141\/cit141","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b08371"},{"key":"ref142\/cit142","doi-asserted-by":"publisher","DOI":"10.1007\/s11120-022-00941-8"},{"key":"ref143\/cit143","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c00489"},{"key":"ref144\/cit144","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M701948200"}],"container-title":["Journal of the American Chemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.3c13169","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.3c13169","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,10]],"date-time":"2024-04-10T05:44:02Z","timestamp":1712727842000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jacs.3c13169"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,3,26]]},"references-count":144,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2024,4,10]]}},"alternative-id":["10.1021\/jacs.3c13169"],"URL":"https:\/\/doi.org\/10.1021\/jacs.3c13169","relation":{},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,3,26]]}}}