{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,25]],"date-time":"2026-03-25T11:06:01Z","timestamp":1774436761696,"version":"3.50.1"},"reference-count":124,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2019,2,22]],"date-time":"2019-02-22T00:00:00Z","timestamp":1550793600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2019,2,22]],"date-time":"2019-02-22T00:00:00Z","timestamp":1550793600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2019,2,22]],"date-time":"2019-02-22T00:00:00Z","timestamp":1550793600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/M013219\/1"],"award-info":[{"award-number":["EP\/M013219\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/M022129\/1"],"award-info":[{"award-number":["EP\/M022129\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/M022609\/1"],"award-info":[{"award-number":["EP\/M022609\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/L015722\/1"],"award-info":[{"award-number":["EP\/L015722\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000268","name":"Biotechnology and Biological Sciences Research Council","doi-asserted-by":"publisher","award":["BB\/ M000354\/1"],"award-info":[{"award-number":["BB\/ M000354\/1"]}],"id":[{"id":"10.13039\/501100000268","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000883","name":"University of Bristol","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000883","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Thai Government for Higher Educational Strategic Scholarships"},{"name":"HecBioSim"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2019,5,28]]},"DOI":"10.1021\/acs.jcim.8b00940","type":"journal-article","created":{"date-parts":[[2019,2,22]],"date-time":"2019-02-22T20:44:56Z","timestamp":1550868296000},"page":"2063-2078","source":"Crossref","is-referenced-by-count":36,"title":["Projector-Based Embedding Eliminates Density Functional Dependence for QM\/MM Calculations of Reactions in Enzymes and Solution"],"prefix":"10.1021","volume":"59","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6391-6601","authenticated-orcid":true,"given":"Kara E.","family":"Ranaghan","sequence":"first","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2676-8152","authenticated-orcid":true,"given":"Darya","family":"Shchepanovska","sequence":"additional","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Simon J.","family":"Bennie","sequence":"additional","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0940-9278","authenticated-orcid":true,"given":"Narin","family":"Lawan","sequence":"additional","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stephen J.","family":"Macrae","sequence":"additional","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jolanta","family":"Zurek","sequence":"additional","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7611-714X","authenticated-orcid":true,"given":"Frederick R.","family":"Manby","sequence":"additional","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1015-4567","authenticated-orcid":true,"given":"Adrian J.","family":"Mulholland","sequence":"additional","affiliation":[{"name":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2019,2,22]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201403689"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201403924"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201403691"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-018-0148"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP03632B"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1039\/C6FD00010J"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.136.B864"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2014.06.010"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/b800496j"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/jp104069t"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200602711"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b06892"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00348"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1098\/rsif.2008.0243.focus"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ct800135k"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jz900096p"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/jp506413j"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b07814"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ct300036s"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jp902876n"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00727"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP03871F"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b07203"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01049"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00964"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23403"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/j100132a040"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00201"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ct5005033"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.4864040"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00285"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1098\/rsos.171390"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1063\/1.4923367"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ct300544e"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.7b02500"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2015.1018359"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ja00150a037"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1080\/01442350903495417"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1007\/s002140000203"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(03)00299-9"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200390121"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ja0356481"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ct100473f"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-002-0421-3"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b11059"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4039(96)00338-3"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jz5018703"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1080\/00268970310001593286"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ja021424r"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1039\/b313759g"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b12830"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/b508181e"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1039\/c0ob00691b"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ja0341992"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1408512111"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ct0500803"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/2211-5463.12224"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.90.18.8600"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/ja00311a111"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3951(200001)217:1<357::AID-PSSB357>3.0.CO;2-J"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/jp0029109"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/1.1329672"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.2841941"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24481"},{"key":"ref69\/cit69","first-page":"U473","volume":"224","author":"Ren P.","year":"2002","journal-title":"Abstracts of Papers of the American Chemical Society"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1039\/b314768a"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<86::AID-JCC2>3.0.CO;2-G"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1063\/1.1740588"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1063\/1.464304"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1063\/1.2370993"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20398"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24395"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.6b02584"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC00635C"},{"key":"ref82\/cit82","unstructured":"Werner, H.J.; Knowles, P. J.; Knizia, G.; Manby, F.\nR.; Sch\u00fctz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Shamasundar, K. R.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; K\u00f6ppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nickla\u00df, A.; O\u2019Neill, D. P.; Palmieri, P.; Peng, D.; Pfl\u00fcger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M. Molpro: a general purpose quantum chemistry program package, Cardiff, UK; 2014."},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1063\/1.462569"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1063\/1.464303"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.46.618"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1063\/1.1569242"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.79.291"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/j100342a008"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(90)87031-L"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1063\/1.2884725"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1063\/1.3173827"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1063\/1.3696963"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1063\/1.471289"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24713"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1063\/1.4732310"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1126\/science.1126002"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1007\/s12539-010-0093-y"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1080\/00268970310001593286"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/ct100264j"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1021\/ja402016p"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP06508F"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201103260"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1021\/jp910127j"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00826"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1021\/bi0622827"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1021\/ja0256360"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1039\/B907354J"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1021\/ja049376t"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b00863"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1002\/poc.1030"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1039\/c2cs15297e"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC04761D"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.1039\/B714136J"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200802019"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1039\/b925647d"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1393"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1281"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1039\/C3SC53009D"},{"key":"ref120\/cit120","doi-asserted-by":"publisher","DOI":"10.1021\/ja0007814"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1021\/jz101279n"},{"key":"ref122\/cit122","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20078"},{"key":"ref123\/cit123","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1186\/1752-153X-1-19"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00940","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T14:40:50Z","timestamp":1682520050000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00940"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,2,22]]},"references-count":124,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2019,5,28]]}},"alternative-id":["10.1021\/acs.jcim.8b00940"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00940","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,2,22]]}}}