{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,28]],"date-time":"2026-04-28T16:50:22Z","timestamp":1777395022955,"version":"3.51.4"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"3","license":[{"start":{"date-parts":[[2026,1,29]],"date-time":"2026-01-29T00:00:00Z","timestamp":1769644800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100012818","name":"Comunidad de Madrid","doi-asserted-by":"publisher","award":["2022-5A\/BMD-24244"],"award-info":[{"award-number":["2022-5A\/BMD-24244"]}],"id":[{"id":"10.13039\/100012818","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci??n y Universidades","doi-asserted-by":"publisher","award":["CNS2022-135720"],"award-info":[{"award-number":["CNS2022-135720"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci??n y Universidades","doi-asserted-by":"publisher","award":["PID2020-117806GA-I00"],"award-info":[{"award-number":["PID2020-117806GA-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci??n y Universidades","doi-asserted-by":"publisher","award":["PID2022-138023NB-I00"],"award-info":[{"award-number":["PID2022-138023NB-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100024076","name":"Consorcio Interuniversitario do Sistema Universitario de Galicia","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100024076","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006761","name":"Universidade de Vigo","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100006761","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008425","name":"Conseller??a de Cultura, Educaci??n e Ordenaci??n Universitaria, Xunta de Galicia","doi-asserted-by":"publisher","award":["GRC2024\/27"],"award-info":[{"award-number":["GRC2024\/27"]}],"id":[{"id":"10.13039\/501100008425","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,2,9]]},"DOI":"10.1021\/acs.jcim.5c02555","type":"journal-article","created":{"date-parts":[[2026,1,29]],"date-time":"2026-01-29T16:46:00Z","timestamp":1769705160000},"page":"1801-1812","source":"Crossref","is-referenced-by-count":1,"title":["Unravelling the Role Played by Non-covalent Interactions in the Action Mechanism of PCDDs within Cells"],"prefix":"10.1021","volume":"66","author":[{"given":"Lorena","family":"Ruano","sequence":"first","affiliation":[{"name":"Department of Chemistry","place":["Madrid, Spain"]},{"name":"Universidad Aut\u00f3noma de Madrid","place":["Madrid, Spain"]},{"name":"Department of Physical Chemistry","place":["Vigo, Spain"]},{"name":"University of Vigo","place":["Vigo, Spain"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"\u00c1lvaro","family":"P\u00e9rez-Barcia","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry","place":["Vigo, Spain"]},{"name":"University of Vigo","place":["Vigo, Spain"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vito F.","family":"Palmisano","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Madrid, Spain"]},{"name":"Universidad Aut\u00f3noma de Madrid","place":["Madrid, Spain"]},{"name":"Theoretical Chemistry Group, Zernike Institute for Advanced Materials","place":["Groningen, The Netherlands"]},{"name":"University of Groningen","place":["Groningen, The Netherlands"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7419-5670","authenticated-orcid":true,"given":"Juan J.","family":"Nogueira","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Madrid, Spain"]},{"name":"Universidad Aut\u00f3noma de Madrid","place":["Madrid, Spain"]},{"name":"Institute for Advanced Research in Chemistry (IAdChem)","place":["Madrid, Spain"]},{"name":"Universidad Aut\u00f3noma de Madrid","place":["Madrid, Spain"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9688-2658","authenticated-orcid":true,"given":"Marcos","family":"Mandado","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry","place":["Vigo, Spain"]},{"name":"University of Vigo","place":["Vigo, Spain"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5497-3738","authenticated-orcid":true,"given":"Nicol\u00e1s","family":"Ramos-Berdullas","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry","place":["Vigo, Spain"]},{"name":"University of Vigo","place":["Vigo, Spain"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2026,1,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.cellbio.12.1.55"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/tx7001965"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pharmtox.43.100901.135828"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopen.2018.05.001"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-pharmtox-052220-115707"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/med.21645"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.coi.2020.12.003"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1093\/toxsci\/kfi294"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1093\/toxsci\/kfl055"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/bi900259z"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(17)33205-2"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3389\/ftox.2023.1243192"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.crfs.2023.100617"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1152\/ajpendo.00358.2021"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2021.624293"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.cotox.2017.01.001"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2022.115371"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-025-03626-z"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.toxlet.2013.10.039"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.3109\/10408449009089873"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1289\/ehp.1205485"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbadis.2013.05.028"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2021.128084"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/jm800562d"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ci2001617"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21601"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2021.107886"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2022.108339"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00169"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP05466K"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP01728B"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2024.115032"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP03382D"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202100059"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.3390\/membranes13010028"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1139\/p80-159"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref42\/cit42","unstructured":"Case, D. A.; Belfon, K.; Ben-Shalom, I. Y.; Brozell, S. R.; Cerutti, D. S.; Cheatham, T. E., III; Cruzeiro, V. W. D.; Darden, T. A.; Duke, R. E.; Giambasu, G.; Gilson, M. K.; Gohlke, H.; Goetz, A. W.; Harris, R.; Izadi, S.; Izmailov, S. A.; Kasavajhala, K.; Kovalenko, A.; Krasny, R.; Kurtzman, T.; Lee, T. S.; LeGrand, S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Man, V.; Merz, K. M.; Miao, Y.; Mikhailovskii, O.; Monard, G.; Nguyen, H.; Onufriev, A.; Pan, F.; Pantano, S.; Qi, R.; Roe, D. R.; Roitberg, A.; Sagui, C.; Schott-Verdugo, S.; Shen, J.; Simmerling, C. L.; Skrynnikov, N. R.; Smith, J.; Swails, J.; Walker, R. C.; Wang, J.; Wilson, L.; Wolf, R. M.; Wu, X.; Xiong, Y.; Xue, Y.; York, D. M.; Kollman, P.A.\n                      AMBER 2020\n                      ; University of California: San Francisco, 2020."},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20945"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jp3059992"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ct4010307"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/jp8001614"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1063\/5.0019056"},{"key":"ref49\/cit49","unstructured":"Frisch, M. J.\n                      Gaussian 1\u20136\n                      , Revision C.01; Gaussian: Wallingford, CT, 2016."},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1023\/A:1007907925007"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2015.1032936"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20033"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-34773-w"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01184"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ct100730a"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP02341B"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1007\/430_2025_96"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","unstructured":"Mandado, M.; Ramos-Berdullas, N. EDA-NCI: A Scientific Software to Investigate Non-covalent Interactions Combining Classical Dynamic Simulations and QM\/MM Calculations.\n                      Computational Science and Its Applications\u2500ICCSA 2024 Workshops\n                      ; Springer: Cham, Switzerland, 2024; pp 375\u2013386. 10.1007\/978-3-031-65329-2_25.","DOI":"10.1007\/978-3-031-65329-2_25"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00134"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/S0045-6535(99)00525-1"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pa.22.040182.002505"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02555","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02555","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,9]],"date-time":"2026-02-09T09:12:13Z","timestamp":1770628333000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c02555"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,1,29]]},"references-count":68,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2026,2,9]]}},"alternative-id":["10.1021\/acs.jcim.5c02555"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c02555","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,1,29]]}}}