{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T21:24:12Z","timestamp":1696368252390},"reference-count":35,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2012,2,27]]},"DOI":"10.1021\/ci200345f","type":"journal-article","created":{"date-parts":[[2011,10,10]],"date-time":"2011-10-10T19:53:56Z","timestamp":1318276436000},"page":"409-419","source":"Crossref","is-referenced-by-count":5,"title":["A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules"],"prefix":"10.1021","volume":"52","author":[{"given":"Jacob","family":"Poehlsgaard","sequence":"first","affiliation":[{"name":"Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kasper","family":"Harps\u00f8e","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Flemming Steen","family":"J\u00f8rgensen","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lars","family":"Olsen","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2012,1,20]]},"reference":[{"issue":"8","key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1023\/A:1012414702198","volume":"15","author":"Nielsen P. A.","year":"2001","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"13","key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"3151","DOI":"10.1021\/ja992902+","volume":"122","author":"Nielsen P. A.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"issue":"30","key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"7537","DOI":"10.1021\/ja974311u","volume":"120","author":"Gregoire F.","year":"1998","journal-title":"J. Am. Chem. Soc."},{"issue":"4","key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1023\/A:1008007507641","volume":"12","author":"Bostrom J.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref5\/cit5","unstructured":"Schr\u00f6dinger MacroModel, 9.8;Schr\u00f6dinger, LLC:New York, 2010."},{"issue":"1","key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"Irwin J. J.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref7\/cit7","unstructured":"Schr\u00f6dinger LigPrep, 2.4;Schr\u00f6dinger, LLC:New York, 2010."},{"key":"ref8\/cit8","unstructured":"Kevin, J. B.InScalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters;Edmond, C.; Huafeng, X.; Ron, O. D.; Michael, P. E.; Brent, A. G.; John, L. K.; Istvan, K.; Mark, A. M.; Federico, D. S.; John, K. S.; Yibing, S.; David, E. S., Eds.Association for Computing Machinery:New York, 2006; pp43\u201343."},{"issue":"7","key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"Friesner R. A.","year":"2004","journal-title":"J. Med. Chem."},{"issue":"21","key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"Friesner R. A.","year":"2006","journal-title":"J. Med. Chem."},{"issue":"5","key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"1459","DOI":"10.1021\/jm701126w","volume":"51","author":"Beich-Frandsen M.","year":"2008","journal-title":"J. Med. Chem."},{"issue":"1","key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/S0022-2836(02)00650-2","volume":"322","author":"Hogner A.","year":"2002","journal-title":"J. Mol. Biol."},{"issue":"1","key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/S0896-6273(00)00094-5","volume":"28","author":"Armstrong N.","year":"2000","journal-title":"Neuron"},{"issue":"5","key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"872","DOI":"10.1021\/jm021020+","volume":"46","author":"Lunn M. L.","year":"2003","journal-title":"J. Med. Chem."},{"issue":"2","key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/S0014-5793(02)03496-8","volume":"531","author":"Kasper C.","year":"2002","journal-title":"FEBS Lett."},{"issue":"10","key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1943","DOI":"10.1016\/S0968-0896(97)00132-6","volume":"5","author":"Todeschi N.","year":"1997","journal-title":"Bioorg. Med. Chem."},{"issue":"2","key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1016\/S0968-0896(96)00252-0","volume":"5","author":"Todeschi N.","year":"1997","journal-title":"Bioorg. Med. Chem."},{"issue":"19","key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"5630","DOI":"10.1021\/ja00852a077","volume":"97","author":"Kainosho M.","year":"1975","journal-title":"J. Am. Chem. Soc."},{"issue":"27","key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"8576","DOI":"10.1021\/bi00027a007","volume":"34","author":"Morton A.","year":"1995","journal-title":"Biochemistry"},{"issue":"10","key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1038\/nsb1094-735","volume":"1","author":"Kurinov I. V.","year":"1994","journal-title":"Nat. Struct. Biol."},{"issue":"2","key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0022-2836(89)90392-6","volume":"208","author":"Sacchettini J. C.","year":"1989","journal-title":"J. Mol. Biol."},{"issue":"16","key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4885","DOI":"10.1021\/bi00182a017","volume":"33","author":"LaLonde J. M.","year":"1994","journal-title":"Biochemistry"},{"issue":"6","key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1016\/S0969-2126(00)00052-6","volume":"2","author":"Young A. C.","year":"1994","journal-title":"Structure"},{"issue":"25","key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"8165","DOI":"10.1021\/bi00399a022","volume":"26","author":"Poulos T. L.","year":"1987","journal-title":"Biochemistry"},{"issue":"11","key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"7874","DOI":"10.1016\/S0021-9258(18)53039-8","volume":"268","author":"Xu Z.","year":"1993","journal-title":"J. Biol. Chem."},{"issue":"12","key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1241","DOI":"10.1016\/S0969-2126(94)00125-1","volume":"2","author":"Kleywegt G. J.","year":"1994","journal-title":"Structure"},{"issue":"6431","key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1038\/363693a0","volume":"363","author":"Verschueren K. H.","year":"1993","journal-title":"Nature"},{"issue":"1","key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1016\/0969-2126(93)90004-Z","volume":"1","author":"Newcomer M. E.","year":"1993","journal-title":"Structure"},{"issue":"1","key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1016\/S0022-2836(05)80129-9","volume":"213","author":"Leslie A. G.","year":"1990","journal-title":"J. Mol. Biol."},{"issue":"19","key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"9031","DOI":"10.1073\/pnas.90.19.9031","volume":"90","author":"Harel M.","year":"1993","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"issue":"4","key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1225","DOI":"10.1006\/jmbi.1993.1238","volume":"230","author":"Cowan S. W.","year":"1993","journal-title":"J. Mol. Biol."},{"issue":"4","key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"2416","DOI":"10.1016\/S0021-9258(18)53792-3","volume":"268","author":"Hamilton J. A.","year":"1993","journal-title":"J. Biol. Chem."},{"issue":"4887","key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1126\/science.2911722","volume":"243","author":"Weber P. C.","year":"1989","journal-title":"Science"},{"issue":"42","key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"26323","DOI":"10.1016\/S0021-9258(18)47196-7","volume":"269","author":"Oh B. H.","year":"1994","journal-title":"J. Biol. Chem."},{"issue":"35","key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"26375","DOI":"10.1016\/S0021-9258(19)74325-7","volume":"268","author":"Eads J.","year":"1993","journal-title":"J. Biol. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci200345f","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,3]],"date-time":"2023-04-03T02:54:30Z","timestamp":1680490470000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci200345f"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,1,20]]},"references-count":35,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2012,2,27]]}},"alternative-id":["10.1021\/ci200345f"],"URL":"https:\/\/doi.org\/10.1021\/ci200345f","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,1,20]]}}}