{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,9]],"date-time":"2025-09-09T21:59:23Z","timestamp":1757455163646},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2013,3,25]]},"DOI":"10.1021\/ci300561b","type":"journal-article","created":{"date-parts":[[2013,2,9]],"date-time":"2013-02-09T15:46:05Z","timestamp":1360424765000},"page":"674-680","source":"Crossref","is-referenced-by-count":2,"title":["Ligand Binding Site Identification by Higher Dimension Molecular Dynamics"],"prefix":"10.1021","volume":"53","author":[{"given":"Achani K.","family":"Yatawara","sequence":"first","affiliation":[{"name":"Department of Chemistry, Dartmouth College, Hanover, New Hampshire 03755, United\rStates"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Milan","family":"Hodoscek","sequence":"additional","affiliation":[{"name":"Laboratory for\rMolecular Modeling, National Institute of Chemistry, Ljubljana, Slovenia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dale F.","family":"Mierke","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Dartmouth College, Hanover, New Hampshire 03755, United\rStates"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2013,2,20]]},"reference":[{"issue":"13","key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"895","DOI":"10.1016\/S1359-6446(05)03484-7","volume":"10","author":"Congreve M.","year":"2005","journal-title":"Drug Discovery Today"},{"issue":"1","key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1038\/sj.bjp.0707305","volume":"152","author":"Ekins S.","year":"2007","journal-title":"Br. J. Pharmacol."},{"issue":"1","key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1038\/sj.bjp.0707306","volume":"152","author":"Ekins S.","year":"2007","journal-title":"Br. J. Pharmacol."},{"issue":"1","key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/S0165-6147(00)01584-4","volume":"22","author":"Terstappen G. C.","year":"2001","journal-title":"Trends Pharmacol. Sci."},{"issue":"2","key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/j.cbi.2006.12.006","volume":"171","author":"Kapetanovic I. M.","year":"2008","journal-title":"Chem. Biol. Interact."},{"issue":"2","key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/0022-2836(82)90153-X","volume":"161","author":"Kuntz I. D.","year":"1982","journal-title":"J. Mol. Biol."},{"issue":"3","key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"402","DOI":"10.1016\/S0959-440X(96)80061-3","volume":"6","author":"Lengauer T.","year":"1996","journal-title":"Curr. Opin. Struct. Biol."},{"issue":"14","key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"issue":"1","key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1002\/(SICI)1097-0134(19990101)34:1<69::AID-PROT6>3.0.CO;2-C","volume":"34","author":"Wang J.","year":"1999","journal-title":"Proteins: Struct., Funct., Genet."},{"issue":"2","key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1002\/(SICI)1097-0134(19990501)35:2<153::AID-PROT2>3.0.CO;2-E","volume":"35","author":"Mangoni M.","year":"1999","journal-title":"Proteins: Struct., Funct., Genet."},{"issue":"3","key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1093\/protein\/7.3.385","volume":"7","author":"Aqvist J.","year":"1994","journal-title":"Protein Eng."},{"issue":"3","key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1023\/A:1020155510718","volume":"16","author":"Taylor R. D.","year":"2002","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"25","key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"6341","DOI":"10.1021\/j100309a007","volume":"91","author":"Crippen G. M.","year":"1987","journal-title":"J. Phys. Chem."},{"issue":"6","key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"548","DOI":"10.1002\/jcc.540050607","volume":"5","author":"Crippen G. M.","year":"1984","journal-title":"J. Comput. Chem."},{"issue":"4","key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"471","DOI":"10.1002\/jcc.540030404","volume":"3","author":"Crippen G. M.","year":"1982","journal-title":"J. Comput. Chem."},{"issue":"3","key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1021\/ci00067a003","volume":"30","author":"Crippen G. M.","year":"1990","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"3","key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1016\/0022-2836(87)90041-6","volume":"196","author":"Purisima E. O.","year":"1987","journal-title":"J. Mol. Biol."},{"issue":"6","key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1044","DOI":"10.1021\/ci970233i","volume":"37","author":"Grdadolnik S. G.","year":"1997","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"3","key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"751","DOI":"10.1006\/jmbi.1993.1624","volume":"234","author":"Vanschaik R. C.","year":"1993","journal-title":"J. Mol. Biol."},{"issue":"5","key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1371\/journal.pbio.0040144","volume":"4","author":"Levinson N. M.","year":"2006","journal-title":"PLoS Biol"},{"issue":"2","key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.ccr.2005.01.007","volume":"7","author":"Weisberg E.","year":"2005","journal-title":"Cancer Cell"},{"issue":"4","key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1016\/j.chembiol.2004.03.013","volume":"11","author":"Piserchio A.","year":"2004","journal-title":"Chem. Biol."},{"issue":"2","key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks B. R.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref24\/cit24","unstructured":"CHARMM c35b1. CHARMM (Chemistry at HARvard Macromolecular Mechanics).http:\/\/www.charmm.org\/documentation\/c35b1\/charmm.html(accessed February 15, 2013)."},{"issue":"10","key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1002\/jcc.21287","volume":"30","author":"Brooks B. R.","year":"2009","journal-title":"J. Comput. Chem."},{"issue":"1","key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1103\/PhysRev.159.98","volume":"159","author":"Verlet L.","year":"1967","journal-title":"Phys. Rev."},{"key":"ref27\/cit27","unstructured":"Hockney, R. W.InMethods in Computational Physics;Academic Press:New York, 1970; Vol.9, pp135\u2013211."},{"key":"ref28\/cit28","volume-title":"Understanding Molecular Simulation: From Algorithms to Applications","author":"Frenkel D.","year":"1996"},{"key":"ref29\/cit29","volume-title":"Molecular Modelling Principles and Applications","author":"Leach A. R.","year":"2001","edition":"2"},{"issue":"18","key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1841021","DOI":"10.1063\/1.2779878","volume":"127","author":"Cuendet M. A.","year":"2007","journal-title":"J. Chem. Phys."},{"issue":"6415","key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1038\/362087a0","volume":"362","author":"Eck M. J.","year":"1993","journal-title":"Nature"},{"issue":"4","key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1016\/0092-8674(93)90497-E","volume":"75","author":"Welch P. J.","year":"1993","journal-title":"Cell"},{"issue":"1","key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/j.bbapap.2005.07.040","volume":"1754","author":"Manley P. W.","year":"2005","journal-title":"Biochim. Biophys. Acta"},{"issue":"15","key":"ref34\/cit34","first-page":"4236","volume":"62","author":"Nagar B.","year":"2002","journal-title":"Cancer Res."},{"issue":"5486","key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1938","DOI":"10.1126\/science.289.5486.1938","volume":"289","author":"Schindler T.","year":"2000","journal-title":"Science"},{"issue":"6552","key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1038\/378085a0","volume":"378","author":"Kim E.","year":"1995","journal-title":"Nature"},{"issue":"5231","key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1737","DOI":"10.1126\/science.7569905","volume":"269","author":"Kornau H. C.","year":"1995","journal-title":"Science"},{"issue":"7","key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"2157","DOI":"10.1523\/JNEUROSCI.16-07-02157.1996","volume":"16","author":"Niethammer M.","year":"1996","journal-title":"J. Neurosci."},{"issue":"7","key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1067","DOI":"10.1016\/S0092-8674(00)81307-0","volume":"85","author":"Doyle D. A.","year":"1996","journal-title":"Cell"},{"issue":"21","key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"6340","DOI":"10.1021\/bi062088k","volume":"46","author":"Saro D.","year":"2007","journal-title":"Biochemistry"},{"key":"ref41\/cit41","volume-title":"Chemometrics Research Studies Series","author":"Crippen G. M.","year":"1988"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci300561b","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T09:47:32Z","timestamp":1681811252000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci300561b"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,2,20]]},"references-count":41,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2013,3,25]]}},"alternative-id":["10.1021\/ci300561b"],"URL":"https:\/\/doi.org\/10.1021\/ci300561b","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,2,20]]}}}