{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T12:51:11Z","timestamp":1740142271889,"version":"3.37.3"},"reference-count":40,"publisher":"American Chemical Society (ACS)","issue":"10","license":[{"start":{"date-parts":[[2020,8,20]],"date-time":"2020-08-20T00:00:00Z","timestamp":1597881600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,8,20]],"date-time":"2020-08-20T00:00:00Z","timestamp":1597881600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,8,20]],"date-time":"2020-08-20T00:00:00Z","timestamp":1597881600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,10,26]]},"DOI":"10.1021\/acs.jcim.9b00989","type":"journal-article","created":{"date-parts":[[2020,8,20]],"date-time":"2020-08-20T22:38:51Z","timestamp":1597963131000},"page":"5162-5171","source":"Crossref","is-referenced-by-count":1,"title":["Quantum Chemical and Molecular Dynamics Studies of MUC1 Calix[4,8]arene Scaffold Based Anticancer Vaccine Candidates"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7156-4685","authenticated-orcid":true,"given":"Angelo","family":"Spadaro","sequence":"first","affiliation":[{"name":"Department of Drug Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8046-6393","authenticated-orcid":true,"given":"Livia","family":"Basile","sequence":"additional","affiliation":[{"name":"Department of Drug Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6623-2849","authenticated-orcid":true,"given":"Matteo","family":"Pappalardo","sequence":"additional","affiliation":[{"name":"Department of Drug Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9112-5623","authenticated-orcid":true,"given":"Carmela","family":"Bonaccorso","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6270-3789","authenticated-orcid":true,"given":"Marco","family":"Rao","sequence":"additional","affiliation":[{"name":"Department of Drug Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3488-7343","authenticated-orcid":true,"given":"Simone","family":"Ronsisvalle","sequence":"additional","affiliation":[{"name":"Department of Drug Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9428-3985","authenticated-orcid":true,"given":"Giuseppe","family":"Granata","sequence":"additional","affiliation":[{"name":"Institute of Biomolecular Chemistry, CNR, Via P. Gaifami 18, I-95126 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9858-7732","authenticated-orcid":true,"given":"Salvatore","family":"Guccione","sequence":"additional","affiliation":[{"name":"Department of Drug Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2020,8,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1172\/JCI83871"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-30429-6_68"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/cpt.404"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/S0163-7258(99)00003-0"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1517\/14712598.2012.725719"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1097\/COC.0b013e31828f5a07"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/C6CS00858E"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ja405932r"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/bi0301237"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/bc400242y"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/bc700411w"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1039\/C6CS00165C"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-30429-6_64"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ja407489r"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b00712"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/cplu.201700400"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1142\/S1088424610002525"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ci050357s"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01925"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.108.132522"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01925"},{"key":"ref22\/cit22","unstructured":"Stewart, J. J. P. MOPAC2016; Stewart Computational Chemistry: 2016."},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-007-0233-4"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/BF00128336"},{"key":"ref25\/cit25","first-page":"863","volume":"82","author":"Tamura T.","year":"2010","journal-title":"Seikagaku. J. Jpn. Biochem. Soc."},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124013"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1177\/109434209601000401"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19970130)18:2<221::AID-JCC7>3.0.CO;2-X"},{"volume-title":"Abstracts of Papers","year":"1998","author":"MacKerell A. D.","key":"ref31\/cit31"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199802)19:3<334::AID-JCC7>3.0.CO;2-U"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.51.1.129"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/sj.cgt.7700913"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.200800596"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.020603"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.202427399"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b00989","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T17:01:32Z","timestamp":1682614892000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b00989"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,8,20]]},"references-count":40,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2020,10,26]]}},"alternative-id":["10.1021\/acs.jcim.9b00989"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b00989","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2020,8,20]]}}}