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Pharmacol."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1124\/mol.104.006973","volume":"67","author":"Pleban K.","year":"2005","journal-title":"Mol. Pharmacol."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"14972","DOI":"10.1074\/jbc.M100407200","volume":"276","author":"Loo T. W.","year":"2001","journal-title":"J. Biol. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"31945","DOI":"10.1074\/jbc.272.51.31945","volume":"272","author":"Loo T. W.","year":"1997","journal-title":"J. Biol. Chem."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"35388","DOI":"10.1074\/jbc.274.50.35388","volume":"274","author":"Loo T. W.","year":"1999","journal-title":"J. Biol. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"20449","DOI":"10.1074\/jbc.C300154200","volume":"278","author":"Loo T. W.","year":"2003","journal-title":"J. Biol. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1042\/BJ20060715","volume":"399","author":"Loo T. W.","year":"2006","journal-title":"Biochem. J."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1042\/BJ20060012","volume":"396","author":"Loo T. W.","year":"2006","journal-title":"Biochem. J."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"24074","DOI":"10.1074\/jbc.M109.023267","volume":"284","author":"Loo T. W.","year":"2009","journal-title":"J. Biol. Chem."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1124\/mol.110.067611","volume":"79","author":"Parveen Z.","year":"2011","journal-title":"Mol. Pharmacol."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"32043","DOI":"10.1074\/jbc.M706175200","volume":"282","author":"Loo T. W.","year":"2007","journal-title":"J. Biol. 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M.","year":"2011","journal-title":"Protein Sci."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"3964","DOI":"10.1021\/ct300254y","volume":"8","author":"O\u2019Mara M. L.","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"e91916","DOI":"10.1371\/journal.pone.0091916","volume":"9","author":"O\u2019Mara M. L.","year":"2014","journal-title":"PLoS One"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"5125","DOI":"10.1021\/bi300299z","volume":"51","author":"Wise J. G.","year":"2012","journal-title":"Biochemistry"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"1853","DOI":"10.1021\/ct300083m","volume":"8","author":"Ferreira R. J.","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"1977","DOI":"10.1002\/prot.23023","volume":"79","author":"Oliveira A. S.","year":"2011","journal-title":"Proteins"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1186\/1472-6807-9-3","volume":"9","author":"Becker J. P.","year":"2009","journal-title":"BMC Struct. Biol."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"612","DOI":"10.1080\/07391102.2012.706079","volume":"31","author":"Liu M.","year":"2013","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/j.cplett.2012.12.040","volume":"557","author":"Watanabe Y.","year":"2013","journal-title":"Chem. Phys. Lett."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"e1002036","DOI":"10.1371\/journal.pcbi.1002036","volume":"7","author":"Klepsch F.","year":"2011","journal-title":"PLoS Comput. Biol."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1007\/s00210-011-0672-4","volume":"384","author":"Gach K.","year":"2011","journal-title":"Naunyn Schmiedebergs Arch. Pharmacol."},{"key":"ref61\/cit61","first-page":"193","volume":"23","author":"Rasmussen M.","year":"2002","journal-title":"Neuroendocrinol. Lett."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"16059","DOI":"10.1016\/S0021-9258(18)82357-2","volume":"268","author":"Callaghan R.","year":"1993","journal-title":"J. Biol. Chem."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1189","DOI":"10.1023\/A:1007568811691","volume":"17","author":"Katoh M.","year":"2000","journal-title":"Pharm. Res."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1276","DOI":"10.1016\/S0022-3565(24)39030-5","volume":"295","author":"Ibrahim S.","year":"2000","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"4026","DOI":"10.1021\/ct200196m","volume":"7","author":"Malde A. K.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"van der Spoel D.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"843","DOI":"10.1007\/s00249-011-0700-9","volume":"40","author":"Schmid N.","year":"2011","journal-title":"Eur. Biophys. J."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"1513","DOI":"10.1002\/bip.360230807","volume":"23","author":"Hermans J.","year":"1984","journal-title":"Biopolymers"},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"1117","DOI":"10.1002\/jcc.21396","volume":"31","author":"Poger D.","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"5451","DOI":"10.1063\/1.469273","volume":"102","author":"Tironi I. G.","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"1125","DOI":"10.1063\/1.1379764","volume":"115","author":"Heinz T. N.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"Hess B.","year":"1997","journal-title":"J. Comput. Chem."},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1002\/jcc.540130805","volume":"13","author":"Miyamoto S.","year":"1992","journal-title":"J. Comput. Chem."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"786","DOI":"10.1002\/(SICI)1096-987X(199906)20:8<786::AID-JCC5>3.0.CO;2-B","volume":"20","author":"Feenstra K. A.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","volume":"81","author":"Berendsen H. J. C.","year":"1984","journal-title":"J. Chem. Phys."},{"issue":"33","key":"ref76\/cit76","first-page":"27","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"20986","DOI":"10.1074\/jbc.272.34.20986","volume":"272","author":"Loo T. W.","year":"1997","journal-title":"J. Biol. Chem."},{"key":"ref78\/cit78","unstructured":"Szegezdi, J.; Csizmadia, F.Prediction of Dissociation Constant Using Microconstants. Presented at the227th ACS National Meeting,Anaheim, CA,Mar 28\u2013Apr 1, 2004."},{"key":"ref79\/cit79","unstructured":"Szegezdi, J.; Csizmadia, F.A Method for Calculating the Pka Values of Small and Large Molecules. 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Phys."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"306","DOI":"10.1007\/s008940100045","volume":"7","author":"Lindahl E.","year":"2001","journal-title":"J. Mol. Model."},{"key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1006\/jmbi.1994.1017","volume":"235","author":"Maiorov V. N.","year":"1994","journal-title":"J. Mol. Biol."},{"key":"ref86\/cit86","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1002\/(SICI)1097-0134(19990215)34:3<269::AID-PROT1>3.0.CO;2-3","volume":"34","author":"Daura X.","year":"1999","journal-title":"Proteins"},{"key":"ref87\/cit87","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1002\/(SICI)1521-3773(19990115)38:1\/2<236::AID-ANIE236>3.0.CO;2-M","volume":"38","author":"Daura X.","year":"1999","journal-title":"Angew. Chem., Int. 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