{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T19:19:18Z","timestamp":1778786358231,"version":"3.51.4"},"reference-count":84,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2021,10,21]],"date-time":"2021-10-21T00:00:00Z","timestamp":1634774400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,10,21]],"date-time":"2021-10-21T00:00:00Z","timestamp":1634774400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,10,21]],"date-time":"2021-10-21T00:00:00Z","timestamp":1634774400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM131135"],"award-info":[{"award-number":["GM131135"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100004312","name":"Eli Lilly and Company","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004312","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,11,22]]},"DOI":"10.1021\/acs.jcim.1c00771","type":"journal-article","created":{"date-parts":[[2021,10,21]],"date-time":"2021-10-21T21:33:02Z","timestamp":1634851982000},"page":"5601-5613","source":"Crossref","is-referenced-by-count":59,"title":["Cyclosporin A: Conformational Complexity and Chameleonicity"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5631-5923","authenticated-orcid":true,"given":"Satoshi","family":"Ono","sequence":"first","affiliation":[{"name":"Modality Laboratories, Innovative Research Division, Mitsubishi Tanabe Pharma Corporation, 1000 Kamoshida-cho, Aoba-ku, Yokohama, Kanagawa 227-0033, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7043-5972","authenticated-orcid":true,"given":"Matthew R.","family":"Naylor","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of California Santa Cruz, 1156 High Street, Santa Cruz, California 95064, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2251-7989","authenticated-orcid":true,"given":"Chad E.","family":"Townsend","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of California Santa Cruz, 1156 High Street, Santa Cruz, California 95064, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chieko","family":"Okumura","sequence":"additional","affiliation":[{"name":"Modality Laboratories, Innovative Research Division, Mitsubishi Tanabe Pharma Corporation, 1000 Kamoshida-cho, Aoba-ku, Yokohama, Kanagawa 227-0033, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Okimasa","family":"Okada","sequence":"additional","affiliation":[{"name":"Modality Laboratories, Innovative Research Division, Mitsubishi Tanabe Pharma Corporation, 1000 Kamoshida-cho, Aoba-ku, Yokohama, Kanagawa 227-0033, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hsiau-Wei","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of California Santa Cruz, 1156 High Street, Santa Cruz, California 95064, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9891-1248","authenticated-orcid":true,"given":"R. Scott","family":"Lokey","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of California Santa Cruz, 1156 High Street, Santa Cruz, California 95064, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2021,10,21]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.19760590412"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.19850680319"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.19900730703"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360291214"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1007\/s00216-014-8023-1"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.126929"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.xphs.2018.08.002"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00251"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b12419"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00657"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c11152"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/bi00185a007"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21855"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1126\/science.1566062"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.105.074245"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1007\/s11224-015-0729-y"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2015.06.086"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2012.11.005"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ja00033a047"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/S0162-0134(03)00288-5"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1007\/s00723-014-0602-y"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1111\/j.1399-3011.1992.tb00314.x"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0153669"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/jp076837z"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00580"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560041025"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jp962142e"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1999.3440"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000715)21:9<748::AID-JCC4>3.0.CO;2-2"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(01)00118-X"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ja110338e"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-02970-2_14"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01042"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/gzw028"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01127"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b12419"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26203"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00217"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202004550"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.2478\/s11658-008-0041-6"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10349"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/sb400168u"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1039\/c0cp00111b"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref47\/cit47","volume-title":"Molecular Operating Environment (MOE)","year":"2018"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/jp907388m"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref51\/cit51","volume-title":"AMBER 2018","author":"Case D. A.","year":"2018"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/1096-987X(20000730)21:10<901::AID-JCC7>3.0.CO;2-F"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jp9717655"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/ct4010307"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ci900508k"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21224"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2009.03.077"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21710"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.4803468"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)00969-0"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00053-I"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1139\/v93-172"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1002\/bip.1981.360201209"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.19910740833"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/ja00033a048"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.9b01018"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.19960790614"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP04580G"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.6b00452"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2003.12.048"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1515\/bmc.2010.022"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.5b01162"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP01616J"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1039\/c29690000656"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1039\/c39730000346"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1039\/C7OB02643A"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1135\/cccc19980115"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1007\/s10870-010-9903-7"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1135\/cccc20001317"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00771","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T17:49:07Z","timestamp":1682617747000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00771"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,10,21]]},"references-count":84,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2021,11,22]]}},"alternative-id":["10.1021\/acs.jcim.1c00771"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00771","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,10,21]]}}}