{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T22:51:42Z","timestamp":1782946302357,"version":"3.54.5"},"reference-count":89,"publisher":"Royal Society of Chemistry (RSC)","issue":"12","license":[{"start":{"date-parts":[[2027,2,24]],"date-time":"2027-02-24T00:00:00Z","timestamp":1803427200000},"content-version":"am","delay-in-days":419,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2022\/004088"],"award-info":[{"award-number":["CRG\/2022\/004088"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["SR\/FST\/CSII-026\/2013"],"award-info":[{"award-number":["SR\/FST\/CSII-026\/2013"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    Active site mutations (R101W, F105\u2013I106L)\n                    <jats:italic>versus<\/jats:italic>\n                    distal (I116T) mutation in human iodotyrosine deiodinase (hIYD): comparative effects on enzyme structure, folding stability, and catalytic efficiency.\n                  <\/jats:p>","DOI":"10.1039\/d5cp04422g","type":"journal-article","created":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T08:27:17Z","timestamp":1771921637000},"page":"7318-7330","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structural and catalytic consequences of active-site\n                    <i>vs.<\/i>\n                    distal mutations in human dehalogenase: insights from molecular dynamics simulations"],"prefix":"10.1039","volume":"28","author":[{"given":"Soumyajit","family":"Karmakar","sequence":"first","affiliation":[{"name":"Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Biman","family":"Giri","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2551-1021","authenticated-orcid":false,"given":"Sabyashachi","family":"Mishra","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D5CP04422G\/cit1\/1","first-page":"96","volume":"60","author":"Moreno","year":"2003","journal-title":"Horm. Res."},{"key":"D5CP04422G\/cit2\/1","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1016\/j.cca.2017.02.009","volume":"468","author":"Fan","year":"2017","journal-title":"Clin. Chim. Acta"},{"key":"D5CP04422G\/cit3\/1","doi-asserted-by":"crossref","first-page":"752","DOI":"10.1089\/thy.2022.0537","volume":"33","author":"Gonz\u00e1lez-Guerrero","year":"2023","journal-title":"Thyroid"},{"key":"D5CP04422G\/cit4\/1","doi-asserted-by":"crossref","first-page":"1811","DOI":"10.1056\/NEJMoa0706819","volume":"358","author":"Moreno","year":"2008","journal-title":"N. Engl. J. Med."},{"key":"D5CP04422G\/cit5\/1","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/j.mce.2010.03.010","volume":"322","author":"Moreno","year":"2010","journal-title":"Mol. Cell. Endocrinol."},{"key":"D5CP04422G\/cit6\/1","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1016\/j.abb.2017.07.019","volume":"632","author":"Sun","year":"2017","journal-title":"Arch. Biochem. Biophys."},{"key":"D5CP04422G\/cit7\/1","doi-asserted-by":"crossref","first-page":"4894","DOI":"10.1210\/jc.2008-0865","volume":"93","author":"Afink","year":"2008","journal-title":"J. Clin. Endocrinol. Metab."},{"key":"D5CP04422G\/cit8\/1","doi-asserted-by":"crossref","first-page":"E1276","DOI":"10.1210\/jc.2011-3314","volume":"97","author":"Burniat","year":"2012","journal-title":"J. Clin. Endocrinol. Metab."},{"key":"D5CP04422G\/cit9\/1","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/j.beem.2013.10.009","volume":"28","author":"Iglesias","year":"2014","journal-title":"Best Pract. Res., Clin. Endocrinol. Metab."},{"key":"D5CP04422G\/cit10\/1","doi-asserted-by":"crossref","first-page":"2187","DOI":"10.1002\/pro.3044","volume":"25","author":"Phatarphekar","year":"2016","journal-title":"Prot. Sci."},{"key":"D5CP04422G\/cit11\/1","doi-asserted-by":"crossref","first-page":"19659","DOI":"10.1074\/jbc.M109.013458","volume":"284","author":"Thomas","year":"2009","journal-title":"J. Biol. Chem."},{"key":"D5CP04422G\/cit12\/1","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1002\/pro.3479","volume":"28","author":"Hu","year":"2019","journal-title":"Prot. Sci."},{"key":"D5CP04422G\/cit13\/1","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1210\/jcem-44-3-499","volume":"44","author":"Ismail-Beigiy","year":"1977","journal-title":"J. Clin. Endocrinol. Metab."},{"key":"D5CP04422G\/cit14\/1","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1530\/EJE-06-0596","volume":"156","author":"Krause","year":"2007","journal-title":"Eur. J. Endocrinol."},{"key":"D5CP04422G\/cit15\/1","doi-asserted-by":"crossref","first-page":"349","DOI":"10.1507\/endocrj.EJ18-0380","volume":"66","author":"Yoshihara","year":"2019","journal-title":"Endocr. J."},{"key":"D5CP04422G\/cit16\/1","doi-asserted-by":"crossref","first-page":"2812","DOI":"10.1074\/jbc.M510365200","volume":"281","author":"Friedman","year":"2006","journal-title":"J. Biol. Chem."},{"key":"D5CP04422G\/cit17\/1","doi-asserted-by":"crossref","first-page":"3310","DOI":"10.1021\/acs.biochem.4c00639","volume":"63","author":"Karmakar","year":"2024","journal-title":"Biochemistry"},{"key":"D5CP04422G\/cit18\/1","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1007\/s12325-019-01080-8","volume":"36","author":"Chiovato","year":"2019","journal-title":"Adv. Ther."},{"key":"D5CP04422G\/cit19\/1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1016\/j.beem.2017.04.003","volume":"31","author":"Persani","year":"2017","journal-title":"Best Pract. Res., Clin. Endocrinol. Metab."},{"key":"D5CP04422G\/cit20\/1","doi-asserted-by":"crossref","first-page":"590","DOI":"10.1074\/jbc.M114.605964","volume":"290","author":"Hu","year":"2015","journal-title":"J. Biol. Chem."},{"key":"D5CP04422G\/cit21\/1","doi-asserted-by":"crossref","first-page":"1130","DOI":"10.1021\/acs.biochem.6b01308","volume":"56","author":"Ingavat","year":"2017","journal-title":"Biochemistry"},{"key":"D5CP04422G\/cit22\/1","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1007\/BF00162968","volume":"34","author":"Blake","year":"1992","journal-title":"J. Mol. Evol."},{"key":"D5CP04422G\/cit23\/1","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1021\/acs.biochem.6b00798","volume":"56","author":"Rajasekaran","year":"2017","journal-title":"Biochemistry"},{"key":"D5CP04422G\/cit24\/1","doi-asserted-by":"crossref","first-page":"4956","DOI":"10.1021\/jp401588x","volume":"117","author":"Naganathan","year":"2013","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04422G\/cit25\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.sbi.2018.09.004","volume":"54","author":"Naganathan","year":"2019","journal-title":"Curr. Opin. Struct. Biol."},{"key":"D5CP04422G\/cit26\/1","doi-asserted-by":"crossref","first-page":"6417","DOI":"10.1021\/jp4105823","volume":"118","author":"Bowman","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04422G\/cit27\/1","doi-asserted-by":"crossref","first-page":"032415","DOI":"10.1103\/PhysRevE.93.032415","volume":"93","author":"Gaines","year":"2016","journal-title":"Phys. Rev. E"},{"key":"D5CP04422G\/cit28\/1","doi-asserted-by":"crossref","first-page":"450","DOI":"10.1016\/0958-1669(93)90011-K","volume":"4","author":"Arnold","year":"1993","journal-title":"Curr. Opin. Biotechnol"},{"key":"D5CP04422G\/cit29\/1","doi-asserted-by":"crossref","first-page":"3919","DOI":"10.1016\/j.jmb.2013.07.014","volume":"425","author":"Stefl","year":"2013","journal-title":"J. Mol. Biol."},{"key":"D5CP04422G\/cit30\/1","doi-asserted-by":"crossref","first-page":"1493","DOI":"10.1021\/jm8010542","volume":"52","author":"Bikker","year":"2009","journal-title":"J. Med. Chem."},{"key":"D5CP04422G\/cit31\/1","doi-asserted-by":"crossref","first-page":"11450","DOI":"10.1021\/acs.jpcb.8b07379","volume":"122","author":"Bigman","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04422G\/cit32\/1","doi-asserted-by":"crossref","first-page":"12448","DOI":"10.1021\/bi0494424","volume":"43","author":"Clarkson","year":"2004","journal-title":"Biochemistry"},{"key":"D5CP04422G\/cit33\/1","doi-asserted-by":"crossref","first-page":"6872","DOI":"10.1093\/nar\/gkq506","volume":"38","author":"Xu","year":"2010","journal-title":"Nucl. Acids Res."},{"key":"D5CP04422G\/cit34\/1","doi-asserted-by":"crossref","first-page":"11681","DOI":"10.1073\/pnas.1209309109","volume":"109","author":"Bowman","year":"2012","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D5CP04422G\/cit35\/1","doi-asserted-by":"crossref","first-page":"1098","DOI":"10.1021\/ar500351b","volume":"48","author":"DuBay","year":"2015","journal-title":"Acc. Chem. Res."},{"key":"D5CP04422G\/cit36\/1","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1016\/j.sbi.2018.10.008","volume":"56","author":"Guarnera","year":"2019","journal-title":"Curr. Opin. Struc. Biol."},{"key":"D5CP04422G\/cit37\/1","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1038\/nature08560","volume":"462","author":"Tzeng","year":"2009","journal-title":"Nature"},{"key":"D5CP04422G\/cit38\/1","doi-asserted-by":"crossref","first-page":"1339","DOI":"10.1007\/s00249-011-0754-8","volume":"40","author":"Fenwick","year":"2011","journal-title":"Eur. Biophys. J."},{"key":"D5CP04422G\/cit39\/1","doi-asserted-by":"crossref","first-page":"7601","DOI":"10.1038\/s41467-022-35399-8","volume":"13","author":"Henot","year":"2022","journal-title":"Nat. Commun."},{"key":"D5CP04422G\/cit40\/1","doi-asserted-by":"crossref","first-page":"1612","DOI":"10.1212\/CON.0000000000000251","volume":"21","author":"Geschwind","year":"2015","journal-title":"Continuum"},{"key":"D5CP04422G\/cit41\/1","doi-asserted-by":"crossref","first-page":"FSO57","DOI":"10.4155\/fso.15.57","volume":"1","author":"Fraser-Pitt","year":"2015","journal-title":"Future Sci. OA"},{"key":"D5CP04422G\/cit42\/1","doi-asserted-by":"crossref","first-page":"FSO38","DOI":"10.4155\/fso.15.38","volume":"1","author":"Ventura","year":"2015","journal-title":"Future Sci. OA"},{"key":"D5CP04422G\/cit43\/1","doi-asserted-by":"crossref","first-page":"W368","DOI":"10.1093\/nar\/gki464","volume":"33","author":"Gordon","year":"2005","journal-title":"Nucleic Acids Res."},{"key":"D5CP04422G\/cit44\/1","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1021\/ct200133y","volume":"7","author":"S\u00f8ndergaard","year":"2011","journal-title":"J. Chem. Theo. Comput."},{"key":"D5CP04422G\/cit45\/1","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1021\/ct100578z","volume":"7","author":"Olsson","year":"2011","journal-title":"J. Chem. Theo. Comput."},{"key":"D5CP04422G\/cit46\/1","doi-asserted-by":"crossref","first-page":"9954","DOI":"10.1021\/jp003020w","volume":"105","author":"Mark","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"D5CP04422G\/cit47\/1","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP04422G\/cit48\/1","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"D5CP04422G\/cit49\/1","first-page":"e1298","volume":"7","author":"Yuan","year":"2017","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D5CP04422G\/cit50\/1","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1038\/s41592-022-01488-1","volume":"19","author":"Mirdita","year":"2022","journal-title":"Nat. Methods"},{"key":"D5CP04422G\/cit51\/1","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","volume":"234","author":"\u0160ali","year":"1993","journal-title":"J. Mol. Biol."},{"key":"D5CP04422G\/cit52\/1","doi-asserted-by":"crossref","first-page":"4253","DOI":"10.1021\/jacs.0c12470","volume":"143","author":"Nunes","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"D5CP04422G\/cit53\/1","doi-asserted-by":"crossref","first-page":"3659","DOI":"10.1021\/jp3003905","volume":"116","author":"Ibrahim","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04422G\/cit54\/1","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"Bayly","year":"1993","journal-title":"J. Phys. Chem."},{"key":"D5CP04422G\/cit55\/1","first-page":"211","volume":"1","author":"Grimme","year":"2011","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D5CP04422G\/cit56\/1","volume-title":"Amber 18, Univ","author":"Case","year":"2018","unstructured":"D.Case ,  R.Walker ,  T.Cheatham ,  C.Simmerling ,  A.Roitberg ,  K.Merz ,  R.Luo  and  T.Darden ,  Amber 18, Univ ,  2018"},{"key":"D5CP04422G\/cit57\/1","doi-asserted-by":"crossref","first-page":"234101","DOI":"10.1063\/1.3149788","volume":"130","author":"Davidchack","year":"2009","journal-title":"J. Chem. Phys."},{"key":"D5CP04422G\/cit58\/1","doi-asserted-by":"crossref","first-page":"174107","DOI":"10.1063\/1.4764089","volume":"137","author":"Isele-Holder","year":"2012","journal-title":"J. Chem. Phys."},{"key":"D5CP04422G\/cit59\/1","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"D5CP04422G\/cit60\/1","doi-asserted-by":"crossref","first-page":"120116","DOI":"10.1016\/j.molliq.2022.120116","volume":"365","author":"Ke","year":"2022","journal-title":"J. Mol. Liq."},{"key":"D5CP04422G\/cit61\/1","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/ct400341p","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP04422G\/cit62\/1","doi-asserted-by":"crossref","first-page":"837","DOI":"10.1002\/jcc.21366","volume":"31","author":"Genheden","year":"2010","journal-title":"J. Comp. Chem."},{"key":"D5CP04422G\/cit63\/1","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","volume":"10","author":"Genheden","year":"2015","journal-title":"Expert Opin. Drug Discovery"},{"key":"D5CP04422G\/cit64\/1","doi-asserted-by":"crossref","first-page":"9478","DOI":"10.1021\/acs.chemrev.9b00055","volume":"119","author":"Wang","year":"2019","journal-title":"Chem. Rev."},{"key":"D5CP04422G\/cit65\/1","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1023\/A:1008763014207","volume":"18","author":"Massova","year":"2000","journal-title":"Perspect. Drug Discovery Des."},{"key":"D5CP04422G\/cit66\/1","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","volume":"8","author":"Miller III","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP04422G\/cit67\/1","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","volume":"10","author":"Genheden","year":"2015","journal-title":"Expert Opin. Drug Discovery"},{"key":"D5CP04422G\/cit68\/1","doi-asserted-by":"crossref","first-page":"1018351","DOI":"10.3389\/fphar.2022.1018351","volume":"13","author":"Wang","year":"2022","journal-title":"Front. Pharmacol."},{"key":"D5CP04422G\/cit69\/1","volume-title":"Exploring network structure, dynamics, and function using NetworkX, Los alamos national laboratory (lanl) technical report","author":"Hagberg","year":"2007","unstructured":"A.Hagberg ,  P. J.Swart  and  D. A.Schult ,  Exploring network structure, dynamics, and function using NetworkX, Los alamos national laboratory (lanl) technical report ,  2007"},{"key":"D5CP04422G\/cit70\/1","first-page":"1","author":"Hagberg","year":"2020","unstructured":"A.Hagberg  and  D.Conway ,  https:\/\/networkx.github.io ,  2020 ,  148"},{"key":"D5CP04422G\/cit71\/1","doi-asserted-by":"crossref","first-page":"1528","DOI":"10.1016\/j.bpj.2015.08.015","volume":"109","author":"McGibbon","year":"2015","journal-title":"Biophys. J."},{"key":"D5CP04422G\/cit72\/1","doi-asserted-by":"crossref","first-page":"1939","DOI":"10.1143\/JPSJ.44.1939","volume":"44","author":"Wako","year":"1978","journal-title":"J. Phys. Soc. Jpn."},{"key":"D5CP04422G\/cit73\/1","doi-asserted-by":"crossref","first-page":"11311","DOI":"10.1073\/pnas.96.20.11311","volume":"96","author":"Mu\u00f1oz","year":"1999","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D5CP04422G\/cit74\/1","doi-asserted-by":"crossref","first-page":"4646","DOI":"10.1021\/ct300676w","volume":"8","author":"Naganathan","year":"2012","journal-title":"J. Chem. Theo. Comput."},{"key":"D5CP04422G\/cit75\/1","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1016\/j.crstbi.2019.10.002","volume":"1","author":"Gopi","year":"2019","journal-title":"Curr. Res. Struct. Biol."},{"key":"D5CP04422G\/cit76\/1","doi-asserted-by":"crossref","first-page":"920","DOI":"10.1016\/j.jmb.2007.10.087","volume":"375","author":"Minary","year":"2008","journal-title":"J. Mol. Biol."},{"key":"D5CP04422G\/cit77\/1","doi-asserted-by":"crossref","first-page":"2225","DOI":"10.1021\/acs.biochem.4c00243","volume":"63","author":"Greenberg","year":"2024","journal-title":"Biochemistry"},{"key":"D5CP04422G\/cit78\/1","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1016\/S0014-5793(97)00540-1","volume":"410","author":"Akanuma","year":"1997","journal-title":"FEBS Lett."},{"key":"D5CP04422G\/cit79\/1","doi-asserted-by":"crossref","first-page":"4857","DOI":"10.1073\/pnas.1118157109","volume":"109","author":"Bershtein","year":"2012","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D5CP04422G\/cit80\/1","doi-asserted-by":"crossref","first-page":"1076","DOI":"10.1021\/jacsau.1c00155","volume":"1","author":"Adams","year":"2021","journal-title":"JACS Au"},{"key":"D5CP04422G\/cit81\/1","doi-asserted-by":"crossref","first-page":"9549","DOI":"10.1021\/acs.jpcb.6b04886","volume":"120","author":"Ghosh","year":"2016","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04422G\/cit82\/1","doi-asserted-by":"crossref","first-page":"757","DOI":"10.2147\/CIA.S158513","author":"Liguori","year":"2018","journal-title":"Clin. Interventions Aging"},{"key":"D5CP04422G\/cit83\/1","doi-asserted-by":"crossref","first-page":"2212","DOI":"10.1038\/nprot.2007.321","volume":"2","author":"Niesen","year":"2007","journal-title":"Nat. Prot."},{"key":"D5CP04422G\/cit84\/1","doi-asserted-by":"crossref","first-page":"U25","DOI":"10.1530\/eje.0.151u025","volume":"151","author":"Morreale de Escobar","year":"2004","journal-title":"Eur. J. Endocrinol."},{"key":"D5CP04422G\/cit85\/1","doi-asserted-by":"crossref","first-page":"4460","DOI":"10.3390\/molecules27144460","volume":"27","author":"Ooka","year":"2022","journal-title":"Molecules"},{"key":"D5CP04422G\/cit86\/1","doi-asserted-by":"crossref","first-page":"15969","DOI":"10.1073\/pnas.1406244111","volume":"111","author":"Inanami","year":"2014","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D5CP04422G\/cit87\/1","doi-asserted-by":"crossref","first-page":"15342","DOI":"10.1021\/jacs.5b07540","volume":"137","author":"Mukherjee","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D5CP04422G\/cit88\/1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1007\/s002140050521","volume":"103","author":"Nakai","year":"1999","journal-title":"Theor. Chem. Acc."},{"key":"D5CP04422G\/cit89\/1","first-page":"e1541","volume":"12","author":"Kar","year":"2022","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2026\/CP\/D5CP04422G","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T21:47:58Z","timestamp":1782942478000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/28\/12\/7318-7330\/1240161"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":89,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2026,3,25]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp04422g","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}