{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,10]],"date-time":"2026-02-10T16:42:30Z","timestamp":1770741750376,"version":"3.49.0"},"reference-count":70,"publisher":"Informa UK Limited","issue":"12","funder":[{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","doi-asserted-by":"publisher","award":["51\/2013, AUXPE1375\/2014\/CAPES # 1"],"award-info":[{"award-number":["51\/2013, AUXPE1375\/2014\/CAPES # 1"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Brazilian National Council for Scientific and Technological Development","award":["309761\/2017-4 # 2"],"award-info":[{"award-number":["309761\/2017-4 # 2"]}]},{"name":"Brazilian National Council for Scientific and Technological Development","award":["309921\/2015-5 # 3"],"award-info":[{"award-number":["309921\/2015-5 # 3"]}]},{"name":"Brazilian National Council for Scientific and Technological Development","award":["309921\/2015-5 # 4"],"award-info":[{"award-number":["309921\/2015-5 # 4"]}]}],"content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2022,8,13]]},"DOI":"10.1080\/07391102.2021.1878058","type":"journal-article","created":{"date-parts":[[2021,2,2]],"date-time":"2021-02-02T22:51:35Z","timestamp":1612306295000},"page":"5427-5445","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":8,"title":["Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics"],"prefix":"10.1080","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8573-2216","authenticated-orcid":false,"given":"Elton Jos\u00e9 Ferreira","family":"Chaves","sequence":"first","affiliation":[{"name":"Department of Biotechnology, Federal University of Para\u00edba, Jo\u00e3o Pessoa, PB, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Luiz Eduardo","family":"Gomes da Cruz","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Federal University of Para\u00edba, Jo\u00e3o Pessoa, PB, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9062-0155","authenticated-orcid":false,"given":"It\u00e1cio Queiroz Mello","family":"Padilha","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Federal University of Para\u00edba, Jo\u00e3o Pessoa, PB, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6979-8469","authenticated-orcid":false,"given":"Carlos Henrique","family":"Silveira","sequence":"additional","affiliation":[{"name":"Institute of Techonological Sciences, Federal University of Itajub\u00e1, Itabira, MG, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7320-7203","authenticated-orcid":false,"given":"Demetrius Ant\u00f4nio Machado","family":"Araujo","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Federal University of Para\u00edba, Jo\u00e3o Pessoa, PB, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9805-9497","authenticated-orcid":false,"given":"Gerd Bruno","family":"Rocha","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Federal University of Para\u00edba, Jo\u00e3o Pessoa, PB, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"301","published-online":{"date-parts":[[2021,2,2]]},"reference":[{"key":"CIT0001","doi-asserted-by":"publisher","DOI":"10.1016\/j.abb.2008.12.013"},{"key":"CIT0002","doi-asserted-by":"publisher","DOI":"10.3390\/toxins12120746"},{"key":"CIT0003","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00036"},{"key":"CIT0004","doi-asserted-by":"publisher","DOI":"10.1021\/ja100259r"},{"key":"CIT0005","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00261"},{"key":"CIT0006","doi-asserted-by":"publisher","DOI":"10.1126\/science.8153628"},{"key":"CIT0007","doi-asserted-by":"publisher","DOI":"10.3390\/toxins9100311"},{"key":"CIT0008","doi-asserted-by":"publisher","DOI":"10.3390\/ijms20061375"},{"key":"CIT0009","doi-asserted-by":"publisher","DOI":"10.3390\/toxins11050241"},{"key":"CIT0010","doi-asserted-by":"publisher","DOI":"10.1021\/jm0603365"},{"key":"CIT0011","doi-asserted-by":"publisher","DOI":"10.1021\/ci100031x"},{"key":"CIT0012","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0911606106"},{"key":"CIT0013","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"CIT0014","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2013.02.069"},{"key":"CIT0015","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"CIT0016","doi-asserted-by":"publisher","DOI":"10.1021\/ci3001277"},{"key":"CIT0017","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-440X(00)00194-9"},{"key":"CIT0018","doi-asserted-by":"publisher","DOI":"10.3390\/toxins3101233"},{"key":"CIT0019","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"CIT0020","doi-asserted-by":"publisher","DOI":"10.1021\/ct100408b"},{"key":"CIT0021","doi-asserted-by":"publisher","DOI":"10.1126\/science.1071152"},{"key":"CIT0022","doi-asserted-by":"publisher","DOI":"10.1039\/C5MB00735F"},{"key":"CIT0023","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2000.4155"},{"key":"CIT0024","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2000.4154"},{"key":"CIT0025","doi-asserted-by":"publisher","DOI":"10.1021\/ci100346s"},{"key":"CIT0026","doi-asserted-by":"publisher","DOI":"10.1021\/ct3004645"},{"key":"CIT0027","doi-asserted-by":"publisher","DOI":"10.1021\/jm010186s"},{"key":"CIT0028","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560020315"},{"key":"CIT0029","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(18)61201-3"},{"key":"CIT0030","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(92)90526-P"},{"key":"CIT0031","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"CIT0032","doi-asserted-by":"publisher","DOI":"10.1128\/IAI.00796-09"},{"key":"CIT0033","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24502"},{"key":"CIT0034","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP06257H"},{"key":"CIT0035","doi-asserted-by":"publisher","DOI":"10.1016\/j.toxicon.2017.01.009"},{"key":"CIT0036","doi-asserted-by":"publisher","DOI":"10.3390\/toxins8030064"},{"key":"CIT0037","doi-asserted-by":"publisher","DOI":"10.1021\/ci010366a"},{"key":"CIT0038","doi-asserted-by":"publisher","DOI":"10.1007\/s12551-016-0247-1"},{"key":"CIT0039","doi-asserted-by":"publisher","DOI":"10.1063\/1.1590311"},{"key":"CIT0040","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2018-0207"},{"key":"CIT0041","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"CIT0042","doi-asserted-by":"publisher","DOI":"10.3390\/toxins11060324"},{"key":"CIT0043","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2011.05.025"},{"key":"CIT0044","doi-asserted-by":"publisher","DOI":"10.1021\/ml300099t"},{"key":"CIT0045","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1735-2"},{"key":"CIT0046","doi-asserted-by":"publisher","DOI":"10.1021\/ct200751e"},{"key":"CIT0047","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20425"},{"key":"CIT0048","doi-asserted-by":"publisher","DOI":"10.1002\/bip.23320"},{"key":"CIT0049","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"CIT0050","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2660"},{"key":"CIT0051","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340100308"},{"key":"CIT0052","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00630"},{"key":"CIT0053","doi-asserted-by":"publisher","DOI":"10.1021\/jm3016393"},{"key":"CIT0054","doi-asserted-by":"publisher","DOI":"10.2134\/agronj2011.0210"},{"key":"CIT0055","doi-asserted-by":"publisher","DOI":"10.1124\/pr.112.007336"},{"key":"CIT0056","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00559"},{"key":"CIT0057","doi-asserted-by":"publisher","DOI":"10.1007\/BF00128336"},{"key":"CIT0058","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1996)58:2<133::AID-QUA2>3.0.CO;2-Z"},{"key":"CIT0059","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-007-0233-4"},{"key":"CIT0060","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1667-x"},{"key":"CIT0061","doi-asserted-by":"publisher","DOI":"10.1155\/2017\/7167691"},{"key":"CIT0062","volume":"31","author":"Trott O.","year":"2009","journal-title":"Journal of Computational Chemistry"},{"key":"CIT0063","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24415"},{"key":"CIT0064","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2005.12.005"},{"key":"CIT0065","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"CIT0066","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1994.1739"},{"key":"CIT0067","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.10.017"},{"key":"CIT0068","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-005-0072-2"},{"key":"CIT0069","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0865"},{"key":"CIT0070","doi-asserted-by":"publisher","DOI":"10.1016\/j.vaccine.2011.08.075"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2021.1878058","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,7,12]],"date-time":"2022-07-12T10:06:37Z","timestamp":1657620397000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2021.1878058"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,2,2]]},"references-count":70,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2022,8,13]]}},"alternative-id":["10.1080\/07391102.2021.1878058"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2021.1878058","relation":{},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,2,2]]},"assertion":[{"value":"The publishing and review policy for this title is described in its Aims & Scope.","order":1,"name":"peerreview_statement","label":"Peer Review Statement"},{"value":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","URL":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","order":2,"name":"aims_and_scope_url","label":"Aim & Scope"},{"value":"2020-10-19","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-12-27","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-02-02","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}