{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,9]],"date-time":"2026-06-09T11:18:04Z","timestamp":1781003884326,"version":"3.54.1"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2021,12,10]],"date-time":"2021-12-10T00:00:00Z","timestamp":1639094400000},"content-version":"unspecified","delay-in-days":29,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,12,27]]},"DOI":"10.1021\/acs.jcim.1c00773","type":"journal-article","created":{"date-parts":[[2021,11,11]],"date-time":"2021-11-11T18:01:26Z","timestamp":1636653686000},"page":"6012-6023","source":"Crossref","is-referenced-by-count":4,"title":["Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation"],"prefix":"10.1021","volume":"61","author":[{"given":"Jes\u00fas","family":"San Fabi\u00e1n","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ignacio","family":"Ema","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Salama","family":"Omar","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1940-422X","authenticated-orcid":true,"given":"Jose Manuel","family":"Garc\u00eda de la Vega","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,11,11]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41580-019-0163-x"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1111\/j.1399-3011.1970.tb01679.x","volume":"2","author":"Chandrasekaran R.","year":"1970","journal-title":"Int. J. Protein Res."},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nsb0594-334"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","DOI":"10.1039\/9781847558282","volume-title":"Protein Folding, Misfolding and Aggregation: Classical Themes and Novel Approaches","author":"Mu\u00f1oz V.","year":"2008"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21150"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583516000019"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-24050-7"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.biochi.2014.12.007"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2016.06.013"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1004335"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/pro.142"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22488"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btr009"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa234"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/s0022-2836(63)80023-6"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp20520j"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ja049078w"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.4895"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/b978-0-12-800185-1.00005-x"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1063\/1.1729860"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ja00901a059"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1080\/00268978900101961"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00131"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1049"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b11099"},{"key":"ref26\/cit26","volume-title":"Biochemistry","author":"Berg J. M.","year":"2019"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.2834210"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ct500676m"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbab020"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ja003724j"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-006-9140-8"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.3553204"},{"key":"ref33\/cit33","unstructured":"Turlach, B. A.; Weingessel, A. Quadprog: functions to solve quadratic programming problems.  R Package Version 1.5-4, 2011."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ja910331t"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24030"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.2746330"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.37.785"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(72)80259-8"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1007\/bf00533485"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.444267"},{"key":"ref43\/cit43","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision D.01; Gaussian, Inc.: Wallingford CT, 2013."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1172"},{"key":"ref45\/cit45","unstructured":"Dalton, A Molecular Electronic Structure Program, Release\nDalton2016.2, 2016. http:\/\/daltonprogram.org."},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1088\/0953-4075\/30\/17\/007"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ct200546q"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1063\/1.1379331"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00773","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00773","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,28]],"date-time":"2023-04-28T05:09:18Z","timestamp":1682658558000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00773"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,11,11]]},"references-count":48,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2021,12,27]]}},"alternative-id":["10.1021\/acs.jcim.1c00773"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00773","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,11,11]]}}}