{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,27]],"date-time":"2026-01-27T14:57:07Z","timestamp":1769525827256,"version":"3.49.0"},"reference-count":40,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2025,5,28]],"date-time":"2025-05-28T00:00:00Z","timestamp":1748390400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100011033","name":"Agencia Estatal de Investigaci?n","doi-asserted-by":"publisher","award":["CNS2023-144353"],"award-info":[{"award-number":["CNS2023-144353"]}],"id":[{"id":"10.13039\/501100011033","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011033","name":"Agencia Estatal de Investigaci?n","doi-asserted-by":"publisher","award":["PID2019-111327GB-I00"],"award-info":[{"award-number":["PID2019-111327GB-I00"]}],"id":[{"id":"10.13039\/501100011033","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011033","name":"Agencia Estatal de Investigaci?n","doi-asserted-by":"publisher","award":["PID2022-141534OB-I00"],"award-info":[{"award-number":["PID2022-141534OB-I00"]}],"id":[{"id":"10.13039\/501100011033","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010801","name":"Xunta de Galicia","doi-asserted-by":"publisher","award":["ED431C 2021\/21"],"award-info":[{"award-number":["ED431C 2021\/21"]}],"id":[{"id":"10.13039\/501100010801","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010801","name":"Xunta de Galicia","doi-asserted-by":"publisher","award":["ED431G 2023\/03"],"award-info":[{"award-number":["ED431G 2023\/03"]}],"id":[{"id":"10.13039\/501100010801","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010801","name":"Xunta de Galicia","doi-asserted-by":"publisher","award":["ED481A 2022\/426"],"award-info":[{"award-number":["ED481A 2022\/426"]}],"id":[{"id":"10.13039\/501100010801","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2025,6,10]]},"DOI":"10.1021\/acs.jctc.5c00126","type":"journal-article","created":{"date-parts":[[2025,5,28]],"date-time":"2025-05-28T23:40:23Z","timestamp":1748475623000},"page":"5724-5735","source":"Crossref","is-referenced-by-count":1,"title":["MA(R\/S)TINI 3: An Enhanced Coarse-Grained Force Field for Accurate Modeling of Cyclic Peptide Self-Assembly and Membrane Interactions"],"prefix":"10.1021","volume":"21","author":[{"given":"Alfonso","family":"Cabez\u00f3n","sequence":"first","affiliation":[{"name":"Department of Organic Chemistry, Center for Research in Biological Chemistry and Molecular Materials","place":["Santiago de Compostela, Spain"]},{"name":"University of Santiago de Compostela, CIQUS","place":["Santiago de Compostela, Spain"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5274-3928","authenticated-orcid":true,"given":"Rebeca","family":"Garcia-Fandino","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Center for Research in Biological Chemistry and Molecular Materials","place":["Santiago de Compostela, Spain"]},{"name":"University of Santiago de Compostela, CIQUS","place":["Santiago de Compostela, Spain"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9350-8468","authenticated-orcid":true,"given":"\u00c1ngel","family":"Pi\u00f1eiro","sequence":"additional","affiliation":[{"name":"Department of Applied Physics, Faculty of Physics","place":["Santiago de Compostela, Spain"]},{"name":"University of Santiago de Compostela","place":["Santiago de Compostela, Spain"]}]}],"member":"316","published-online":{"date-parts":[[2025,5,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1962191"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/wnan.1238"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.semcdb.2014.04.011"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-020-0215-y"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/ma60037a011"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/366324a0"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ja00092a079"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/369301a0"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/JA00102A054"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/35086601"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.6b00202"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.colsurfb.2020.111349"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.colsurfb.2021.112086"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP02327E"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23063158"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jp071097f"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ct700324x"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcis.2023.03.101"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-021-01098-3"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/adts.202100391"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/nrm2330"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1093\/femsre\/fuv008"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00513"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1063\/5.0020514"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12%3C1463::AID-JCC4%3E3.0.CO;2-H"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","unstructured":"GROMACS 2022.1\nManual, 2022, 10.5281\/ZENODO.6451567.","DOI":"10.5281\/ZENODO.6451567"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0506-8"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","unstructured":"GROMACS 2021.4\nManual, 2021, 10.5281\/ZENODO.5636522.","DOI":"10.5281\/ZENODO.5636522"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21787"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2649-2"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.55"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.2c00810"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00507"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c01015"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00677"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2024.05.044"}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.5c00126","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.5c00126","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,10]],"date-time":"2025-06-10T08:58:41Z","timestamp":1749545921000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.5c00126"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,28]]},"references-count":40,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2025,6,10]]}},"alternative-id":["10.1021\/acs.jctc.5c00126"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.5c00126","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,28]]}}}