{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,7,16]],"date-time":"2024-07-16T02:13:04Z","timestamp":1721095984655},"reference-count":65,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2013,6,24]]},"DOI":"10.1021\/ci400067c","type":"journal-article","created":{"date-parts":[[2013,5,7]],"date-time":"2013-05-07T18:38:14Z","timestamp":1367951894000},"page":"1306-1314","source":"Crossref","is-referenced-by-count":35,"title":["Improving the Scoring of Protein\u2013Ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization"],"prefix":"10.1021","volume":"53","author":[{"given":"Jinfeng","family":"Liu","sequence":"first","affiliation":[{"name":"State Key Laboratory of Precision\rSpectroscopy and Department of Physics, Institute of Theoretical and\rComputational Science, East China Normal University, Shanghai 200062, China"}]},{"given":"Xiao","family":"He","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Precision\rSpectroscopy and Department of Physics, Institute of Theoretical and\rComputational Science, East China Normal University, Shanghai 200062, China"}]},{"given":"John Z. H.","family":"Zhang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Precision\rSpectroscopy and Department of Physics, Institute of Theoretical and\rComputational Science, East China Normal University, Shanghai 200062, China"},{"name":"Department of Chemistry, New York University, New York, New York 10003, United\rStates"}]}],"member":"316","published-online":{"date-parts":[[2013,5,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"Friesner R. A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref2\/cit2","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."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"Rarey M.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2287","DOI":"10.1021\/jm0203783","volume":"46","author":"Wang R. X.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"962","DOI":"10.1021\/jm049798d","volume":"48","author":"Cummings M. D.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1021\/jm0302997","volume":"47","author":"Kontoyianni M.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1002\/jcc.20141","volume":"26","author":"Kontoyianni M.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1002\/prot.20088","volume":"56","author":"Perola E.","year":"2004","journal-title":"Proteins"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"2114","DOI":"10.1021\/ci049733j","volume":"44","author":"Wang R. X.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"4759","DOI":"10.1021\/jm001044l","volume":"43","author":"Bissantz C.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1002\/prot.10119","volume":"47","author":"Paul N.","year":"2002","journal-title":"Proteins"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"6596","DOI":"10.1021\/jm0608210","volume":"49","author":"Weis A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"287","DOI":"10.2174\/157340906778226454","volume":"2","author":"Wang J. M.","year":"2006","journal-title":"Curr. Comput.-Aided Drug Des."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1146\/annurev.biophys.30.1.211","volume":"30","author":"Wang W.","year":"2001","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"Kollman P. A.","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"418","DOI":"10.1002\/1096-987X(200103)22:4<418::AID-JCC1012>3.0.CO;2-3","volume":"22","author":"Muegge I.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1021\/jm980536j","volume":"42","author":"Muegge I.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1006\/jmbi.1999.3371","volume":"295","author":"Gohlke H.","year":"2000","journal-title":"J. Mol. Biol."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"4805","DOI":"10.1021\/jm060522a","volume":"49","author":"Lyne P. D.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"958","DOI":"10.1021\/ci800004w","volume":"48","author":"Guimaraes C. R. W.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4040","DOI":"10.1021\/jm049081q","volume":"48","author":"Kuhn B.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1021\/ci100275a","volume":"51","author":"Hou T. J.","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"866","DOI":"10.1002\/jcc.21666","volume":"32","author":"Hou T. J.","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"3599","DOI":"10.1063\/1.1591727","volume":"119","author":"Zhang D. W.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1016\/j.cplett.2004.06.137","volume":"394","author":"Gao A. M.","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"094906","DOI":"10.1063\/1.2345201","volume":"125","author":"Mei Y.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1080","DOI":"10.1529\/biophysj.108.131110","volume":"95","author":"Ji C. G.","year":"2008","journal-title":"Biophys. J."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"1265","DOI":"10.1142\/S0219633609005313","volume":"8","author":"Tong Y.","year":"2009","journal-title":"J. Theor. Comput. Chem."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"5137","DOI":"10.1021\/ja909575j","volume":"132","author":"Tong Y.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref31\/cit31","first-page":"845","volume":"83","author":"McConkey B. J.","year":"2002","journal-title":"Curr. Sci."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"2308","DOI":"10.1021\/jm049650u","volume":"48","author":"de Graaf C.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"500","DOI":"10.1007\/BF00124321","volume":"9","author":"Poornima C. S.","year":"1995","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1007\/BF00124322","volume":"9","author":"Poornima C. S.","year":"1995","journal-title":"J. Comput.-Aided Mol.Des."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1007\/BF00124323","volume":"9","author":"Poornima C. S.","year":"1995","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"Friesner R. A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"808","DOI":"10.1073\/pnas.0610202104","volume":"104","author":"Young T.","year":"2007","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"2817","DOI":"10.1021\/ja0771033","volume":"130","author":"Abel R.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1002\/(SICI)1097-0134(19990101)34:1<17::AID-PROT3>3.0.CO;2-1","volume":"34","author":"Rarey M.","year":"1999","journal-title":"Proteins"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1023\/A:1008737207775","volume":"20","author":"Schnecke V.","year":"2000","journal-title":"Perspect. Drug Discovery Des."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1002\/prot.10028","volume":"46","author":"Osterberg F.","year":"2002","journal-title":"Proteins"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"6504","DOI":"10.1021\/jm050543p","volume":"48","author":"Verdonk M. L.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1002\/jcc.20290","volume":"26","author":"Case D. A.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","volume":"65","author":"Hornak V.","year":"2006","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","volume":"25","author":"Wang J. M.","year":"2006","journal-title":"J. Mol. Graphics Modell."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang J. M.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"1546","DOI":"10.1021\/ci050151r","volume":"45","author":"Bren U.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"2323","DOI":"10.1021\/ci900277r","volume":"49","author":"Udommaneethanakit T.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref49\/cit49","volume-title":"Gaussian 09","author":"Frisch M. J.","year":"2010"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1002\/jcc.1161","volume":"23","author":"Rocchia W.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref51\/cit51","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":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"Bayly C. I.","year":"1993","journal-title":"J. Phys. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"9620","DOI":"10.1021\/ja00074a030","volume":"115","author":"Cornell W. D.","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Darden T.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"Ryckaert J. P.","year":"1977","journal-title":"J. Comput. Phys."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"1409","DOI":"10.1080\/00268978800101881","volume":"65","author":"Pastor R. W.","year":"1988","journal-title":"Mol. Phys."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"238","DOI":"10.1002\/jcc.10379","volume":"25","author":"Gohlke H.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1002\/(SICI)1096-987X(19990130)20:2<217::AID-JCC4>3.0.CO;2-A","volume":"20","author":"Weiser J.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"13368","DOI":"10.1021\/jp3086599","volume":"116","author":"Li Y.","year":"2012","journal-title":"J. Phys. Chem. B."},{"key":"ref60\/cit60","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":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"024108","DOI":"10.1063\/1.4732514","volume":"137","author":"Bren U.","year":"2012","journal-title":"J. Chem. Phys."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1093\/protein\/5.3.215","volume":"5","author":"Lee F. S.","year":"1992","journal-title":"Protein Eng."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1573","DOI":"10.1021\/ci300118x","volume":"52","author":"Bren U.","year":"2012","journal-title":"J. Chem. Inf. Model"},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"12782","DOI":"10.1021\/jp056623m","volume":"110","author":"Bren U.","year":"2006","journal-title":"J. Phys. Chem. B."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1007\/s00214-007-0264-z","volume":"117","author":"Bren M.","year":"2007","journal-title":"Theor. Chem. Acc."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci400067c","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,23]],"date-time":"2023-04-23T14:05:11Z","timestamp":1682258711000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci400067c"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,5,20]]},"references-count":65,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2013,6,24]]}},"alternative-id":["10.1021\/ci400067c"],"URL":"https:\/\/doi.org\/10.1021\/ci400067c","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,5,20]]}}}