{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T02:57:41Z","timestamp":1777517861335,"version":"3.51.4"},"reference-count":45,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2013,5,24]]},"DOI":"10.1021\/ci4001597","type":"journal-article","created":{"date-parts":[[2013,4,28]],"date-time":"2013-04-28T14:37:25Z","timestamp":1367159845000},"page":"1191-1199","source":"Crossref","is-referenced-by-count":102,"title":["Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields"],"prefix":"10.1021","volume":"53","author":[{"given":"Markus K.","family":"Dahlgren","sequence":"first","affiliation":[{"name":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107,\rUnited States"}]},{"given":"Patric","family":"Schyman","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107,\rUnited States"}]},{"given":"Julian","family":"Tirado-Rives","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107,\rUnited States"}]},{"given":"William L.","family":"Jorgensen","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107,\rUnited States"}]}],"member":"316","published-online":{"date-parts":[[2013,5,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/ci7002494","volume":"48","author":"Brameld K. A.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"2228","DOI":"10.1016\/j.tetlet.2010.12.081","volume":"52","author":"Ekkati A. R.","year":"2011","journal-title":"Tetrahedron Lett."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"4465","DOI":"10.1021\/ja209924v","volume":"134","author":"Buckley D. L.","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"10148","DOI":"10.1021\/jm301269s","volume":"55","author":"Dahlgren M. K.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"7033","DOI":"10.1016\/j.bmcl.2010.09.118","volume":"20","author":"Jorgensen W. L.","year":"2010","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"2457","DOI":"10.1021\/cr00039a007","volume":"95","author":"Miyaura N.","year":"1995","journal-title":"Chem. Rev."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1055\/s-1974-23219","volume":"1","author":"Fanta P. E.","year":"1974","journal-title":"Synthesis"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"581","DOI":"10.1021\/ct0500242","volume":"1","author":"Sancho-Garc\u00eda J. C.","year":"2005","journal-title":"J. Chem. Theory Comput."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1460","DOI":"10.1021\/ct800182e","volume":"4","author":"Johansson M. P.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/0022-2860(85)85041-9","volume":"128","author":"Almenningen A.","year":"1985","journal-title":"J. Mol. Struct."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1016\/0022-2860(85)85042-0","volume":"128","author":"Almenningen A.","year":"1985","journal-title":"J. Mol. Struct."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/0022-2860(85)85043-2","volume":"128","author":"Almenningen A.","year":"1985","journal-title":"J. Mol. Struct."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1016\/0022-2860(85)85044-4","volume":"128","author":"Bastiansen O.","year":"1985","journal-title":"J. Mol. Struct."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"6","DOI":"10.3891\/acta.chem.scand.43-0006","volume":"43","author":"Bastiansen O.","year":"1989","journal-title":"Acta Chem. Scand."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"2035","DOI":"10.1002\/ejoc.200901340","author":"Casarini D.","year":"2010","journal-title":"Eur. J. Org. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"3823","DOI":"10.1021\/jp0122124","volume":"106","author":"Grein F.","year":"2002","journal-title":"J. Phys. Chem. A"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1016\/S0009-2614(00)00352-3","volume":"321","author":"G\u00f6ller A.","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"134309","DOI":"10.1063\/1.2043107","volume":"123","author":"P\u00e9rez-Jim\u00e9nez \u00c1. J.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"4586","DOI":"10.1021\/ja00195a010","volume":"111","author":"Brock C. P.","year":"1989","journal-title":"J. Am. Chem. Soc."},{"key":"ref20\/cit20a","doi-asserted-by":"crossref","first-page":"1813","DOI":"10.1126\/science.1096361","volume":"303","author":"Jorgensen W. L.","year":"2004","journal-title":"Science"},{"key":"ref20\/cit20b","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1021\/ar800236t","volume":"42","author":"Jorgensen W. L.","year":"2009","journal-title":"Acc. Chem. Res."},{"key":"ref21\/cit21","first-page":"27","volume":"66","author":"Ponder J. W.","year":"2003","journal-title":"Adv. Prot. Chem."},{"key":"ref22\/cit22a","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"Jorgensen W. L.","year":"1996","journal-title":"J. Am. Chem .Soc."},{"key":"ref22\/cit22b","doi-asserted-by":"crossref","first-page":"6665","DOI":"10.1073\/pnas.0408037102","volume":"102","author":"Jorgensen W. L.","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref23\/cit23","volume-title":"Gaussian 09","author":"Frisch M. J.","year":"2009"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"5073","DOI":"10.1063\/1.473553","volume":"106","author":"Murphy R. B.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1689","DOI":"10.1002\/jcc.20297","volume":"26","author":"Jorgensen W. L.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref26\/cit26a","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/S0166-1280(97)00237-6","volume":"424","author":"Jorgensen W. L.","year":"1998","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"ref26\/cit26b","doi-asserted-by":"crossref","first-page":"8049","DOI":"10.1021\/jp981200o","volume":"102","author":"McDonald N. A.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1007\/BF00117280","volume":"9","author":"Storer J. W.","year":"1995","journal-title":"J. Comput. Aid. Mol. Des."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1087","DOI":"10.1016\/j.bmcl.2004.12.024","volume":"15","author":"Proudfoot J. R.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref29\/cit29","volume-title":"Annual Reports in Medicinal Chemistry","volume":"34","year":"1999"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1021\/ml100077x","volume":"1","author":"Jin J.","year":"2010","journal-title":"ACS Med. Chem. Lett."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"3303","DOI":"10.1021\/jm00046a015","volume":"37","author":"Damewood J. R.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"2181","DOI":"10.1016\/S0960-894X(97)00394-6","volume":"7","author":"Golec J. M. C.","year":"1997","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"o3162","DOI":"10.1107\/S1600536811045028","volume":"67","author":"Cieplik J.","year":"2011","journal-title":"Acta Crystallogr., Sect. E: Struct. Rep. Online"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"o3248","DOI":"10.1107\/S160053681104699X","volume":"67","author":"Barforoush M. M.","year":"2011","journal-title":"Acta Crystallogr., Sect. E: Struct. Rep. Online"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1039\/b104431c","volume":"3","author":"Thallapally P. K.","year":"2001","journal-title":"Cryst. Eng. Comm."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"o616","DOI":"10.1107\/S1600536812003960","volume":"68","author":"Isloor A. M.","year":"2012","journal-title":"Acta Crystallogr., Sect. E: Struct. Rep. Online"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"o1088","DOI":"10.1107\/S1600536812010896","volume":"68","author":"Asiri A. M.","year":"2012","journal-title":"Acta Crystallogr., Sect. E: Struct. Rep. Online"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"o552","DOI":"10.1107\/S1600536812002450","volume":"68","author":"Kamatchi P.","year":"2012","journal-title":"Acta Crystallogr., Sect. E: Struct. Rep. Online"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"o1334","DOI":"10.1107\/S160053681101419X","volume":"67","author":"Ren T.","year":"2011","journal-title":"Acta Crystallogr., Sect. E: Struct. Rep. Online"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"o540","DOI":"10.1107\/S010827010602378X","volume":"62","author":"Chopra D.","year":"2006","journal-title":"Acta Crystallogr., Sect. C: Cryst. Struct. Commun."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"3379","DOI":"10.1016\/S0968-0896(02)00239-0","volume":"10","author":"Herr R. J.","year":"2002","journal-title":"Bioorg. Med. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1106","DOI":"10.1021\/ie50239a034","volume":"21","author":"Chipman J.","year":"1929","journal-title":"Ind. Eng. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci4001597","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T10:27:21Z","timestamp":1681813641000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci4001597"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,5,13]]},"references-count":45,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2013,5,24]]}},"alternative-id":["10.1021\/ci4001597"],"URL":"https:\/\/doi.org\/10.1021\/ci4001597","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,5,13]]}}}