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Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"866","DOI":"10.1002\/jcc.21666","volume":"32","author":"Hou T.","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1021\/ci100354x","volume":"51","author":"Lindstr\u00f6m A.","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref38\/cit38","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":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1111\/j.1747-0285.2009.00780.x","volume":"73","author":"Rastelli G.","year":"2009","journal-title":"Chem. Biol. Drug Des."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1016\/j.ejmech.2012.10.024","volume":"58","author":"Sgobba M.","year":"2012","journal-title":"Eur. J. Med. 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Biol."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","volume":"234","author":"Sali A.","year":"1993","journal-title":"J. Mol. Biol."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"2507","DOI":"10.1110\/ps.062416606","volume":"15","author":"Shen M.-Y.","year":"2006","journal-title":"Protein Sci. Publ. Protein Soc."},{"key":"ref53\/cit53","volume-title":"Maestro","year":"2012"},{"key":"ref54\/cit54","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":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"1509","DOI":"10.1021\/ct900587b","volume":"6","author":"Shivakumar D.","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"ref56\/cit56","volume-title":"AMBER 12","author":"Case D. A.","year":"2012"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"1046","DOI":"10.1038\/nbt.1990","volume":"29","author":"Davis M. I.","year":"2011","journal-title":"Nat. Biotechnol."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","volume":"65","author":"Hornak V.","year":"2006","journal-title":"Proteins"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"1409","DOI":"10.1080\/00268978800101881","volume":"65","author":"Pastor R. W.","year":"1988","journal-title":"Mol. Phys."},{"key":"ref61\/cit61","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":"ref62\/cit62","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":"ref63\/cit63","volume-title":"Glide","year":"2012"},{"key":"ref64\/cit64","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":"ref65\/cit65","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":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"Halgren T. A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref67\/cit67","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":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1023\/A:1008763014207","volume":"18","author":"Massova I.","year":"2000","journal-title":"Perspect. Drug Discov. Des."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"548","DOI":"10.1107\/S0021889883010985","volume":"16","author":"Connolly M. L.","year":"1983","journal-title":"J. Appl. Crystallogr."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang J.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1002\/jcc.10128","volume":"23","author":"Jakalian A.","year":"2002","journal-title":"J. Comput. 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