{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,17]],"date-time":"2026-03-17T19:46:11Z","timestamp":1773776771503,"version":"3.50.1"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2009,4,27]]},"DOI":"10.1021\/ci8004397","type":"journal-article","created":{"date-parts":[[2009,3,23]],"date-time":"2009-03-23T12:33:44Z","timestamp":1237811624000},"page":"934-943","source":"Crossref","is-referenced-by-count":25,"title":["Grand Canonical Free-Energy Calculations of Protein\u2212Ligand Binding"],"prefix":"10.1021","volume":"49","author":[{"given":"Matthew","family":"Clark","sequence":"first","affiliation":[{"name":"Locus Pharmaceuticals, Four Valley Square, 512 Township Line Road, Blue Bell, Pennsylvania 19422"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sia","family":"Meshkat","sequence":"additional","affiliation":[{"name":"Locus Pharmaceuticals, Four Valley Square, 512 Township Line Road, Blue Bell, Pennsylvania 19422"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jeffrey S.","family":"Wiseman","sequence":"additional","affiliation":[{"name":"Locus Pharmaceuticals, Four Valley Square, 512 Township Line Road, Blue Bell, Pennsylvania 19422"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2009,3,23]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2008.11.007"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"Warren G. L.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1047","DOI":"10.1016\/S0006-3495(97)78756-3","volume":"72","author":"Gilson M. K.","year":"1997","journal-title":"Biophys. J."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1146\/annurev.biophys.36.040306.132550","volume":"36","author":"Gilson M. K.","year":"2007","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1420","DOI":"10.1063\/1.1740409","volume":"22","author":"Zwanzig R. W.","year":"1954","journal-title":"J. Chem. Phys."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"2491","DOI":"10.1016\/S0040-4020(01)81783-X","volume":"47","author":"Pranata J.","year":"1991","journal-title":"Tetrahedron"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"7683","DOI":"10.1021\/ja0377908","volume":"126","author":"Hamelberg D.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1093\/protein\/7.3.385","volume":"7","author":"\u00c5qvist J.","year":"1994","journal-title":"Protein Eng."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"5221","DOI":"10.1021\/ja003834q","volume":"123","author":"Wang J.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"6596","DOI":"10.1021\/jm0608210","volume":"49","author":"Weis A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"13156","DOI":"10.1021\/ja047115d","volume":"126","author":"Chang C.-E.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1021\/ci050268f","volume":"46","author":"Clark M.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref13\/cit13","unstructured":"Guarnieri, F.Computational Protein Probing to Identify Binding Sites, U.S. Patent 6,735,530,May 11, 2004."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"565","DOI":"10.1080\/00268978700101321","volume":"61","author":"Mezei M.","year":"1987","journal-title":"Mol. Phys."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1426","DOI":"10.1021\/jp951496n","volume":"100","author":"Resat H.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1179","DOI":"10.1016\/S0006-3495(96)79322-0","volume":"71","author":"Resat H.","year":"1996","journal-title":"Biophys. J."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1059","DOI":"10.1063\/1.480630","volume":"112","author":"Mezei M.","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"8493","DOI":"10.1021\/ja961482a","volume":"118","author":"Guarnieri F.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"522","DOI":"10.1016\/S0006-3495(97)78692-2","volume":"72","author":"Resat H.","year":"1997","journal-title":"Biophys. J."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1016\/S0010-4655(01)00434-9","volume":"3","author":"Kamberaj H.","year":"2001","journal-title":"Comput. Phys. Commun."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"6392","DOI":"10.1063\/1.1784436","volume":"121","author":"Woo H.-J.","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"573","DOI":"10.1002\/pro.5560070305","volume":"7","author":"Marrone T. J.","year":"1998","journal-title":"Protein Sci."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"14422","DOI":"10.1021\/jp034401n","volume":"107","author":"Nagumo R.","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"10132","DOI":"10.1021\/la035047n","volume":"19","author":"He Y.","year":"2003","journal-title":"Langmuir"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"8037","DOI":"10.1021\/la990327h","volume":"15","author":"Meredith J. C.","year":"1999","journal-title":"Langmuir"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"2506","DOI":"10.1021\/j100159a074","volume":"95","author":"Jayaram B.","year":"1991","journal-title":"J. Phys. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"6541","DOI":"10.1021\/j100282a025","volume":"90","author":"Mills P.","year":"1986","journal-title":"J. Phys. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1128\/MMBR.67.1.86-156.2003","volume":"67","author":"Miller E. S.","year":"2003","journal-title":"Microbiol. Mol. Biol. Rev."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"8564","DOI":"10.1021\/bi00027a006","volume":"34","author":"Morton A.","year":"1995","journal-title":"Biochemistry"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"8576","DOI":"10.1021\/bi00027a007","volume":"34","author":"Morton A.","year":"1995","journal-title":"Biochemistry"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"16668","DOI":"10.1073\/pnas.0508224102","volume":"102","author":"Collins M. D.","year":"2005","journal-title":"Proc. Natl. Acad. Sci., USA"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"14406","DOI":"10.1073\/pnas.0806307105","volume":"105","author":"Liu L.","year":"2008","journal-title":"Proc. Natl. Acad. Sci., USA"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"5851","DOI":"10.1021\/jm060999m","volume":"49","author":"Leach A. R.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"5076","DOI":"10.1021\/jm049756p","volume":"47","author":"Ferrari A. M.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"3714","DOI":"10.1021\/jm0491187","volume":"48","author":"Graves A. P.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1255","DOI":"10.1021\/ct060037v","volume":"2","author":"Deng Y.","year":"2006","journal-title":"J. Chem. Theory Comput."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"2707","DOI":"10.1021\/ja963568+","volume":"119","author":"Hermans J.","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref38\/cit38","volume-title":"Macromodel 8.6","year":"2004"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1002\/jcc.540110405","volume":"11","author":"Mohamadi F.","year":"1990","journal-title":"J. Comput. Chem."},{"key":"ref40\/cit40","volume-title":"Gaussian 98 (Revision A.9)","author":"Frisch M. J.","year":"1998"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"Cornell W. D.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1145\/272991.272995","volume":"8","author":"Matsumoto M.","year":"1998","journal-title":"ACM Trans. Modeling Comput. Sim."},{"key":"ref43\/cit43","volume-title":"Elementary Principles in Statistical Mechanics","author":"Gibbs J. W.","year":"1902"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"8493","DOI":"10.1021\/ja961482a","volume":"118","author":"Guarnieri F.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref45\/cit45","unstructured":"Brunner, S.; Karney, C. F. F.Method and Computer Program Product for Drug Discovery Using Weighted Grand Canonical Metropolis Monte Carlo Sampling, U.S. Pat. Appl. 2004-0267509,December 30, 2004."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"3005","DOI":"10.1021\/jp961992r","volume":"101","author":"Qui D.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/ci980154m","volume":"39","author":"Viswanadhan V. N.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"613","DOI":"10.2174\/1386207013330661","volume":"4","author":"\u00c5qvist J.","year":"2001","journal-title":"Comb. Chem. High Throughput Screen."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"2970","DOI":"10.1021\/jm010580q","volume":"45","author":"Rizzo R. C.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"1043","DOI":"10.1021\/jm000405u","volume":"44","author":"Pierce A. C.","year":"2001","journal-title":"J. Med. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci8004397","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,3,12]],"date-time":"2024-03-12T00:48:17Z","timestamp":1710204497000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci8004397"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,3,23]]},"references-count":50,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2009,4,27]]}},"alternative-id":["10.1021\/ci8004397"],"URL":"https:\/\/doi.org\/10.1021\/ci8004397","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,3,23]]}}}