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Biol."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"1039","DOI":"10.1016\/S1074-7613(01)00241-2","volume":"15","author":"Radaev S.","year":"2001","journal-title":"Immunity"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"1527","DOI":"10.1016\/j.str.2003.11.001","volume":"11","author":"Radaev S.","year":"2003","journal-title":"Structure"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"372","DOI":"10.1107\/S0907444999016340","volume":"56","author":"Mirza O.","year":"2000","journal-title":"Acta Crystallogr., Sect. D"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"1214","DOI":"10.1110\/ps.041270805","volume":"14","author":"Blamey C. J.","year":"2005","journal-title":"Protein Sci."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"719","DOI":"10.1016\/j.jmb.2007.09.041","volume":"374","author":"Cromer B. A.","year":"2007","journal-title":"J. Mol. Biol."},{"key":"ref58\/cit58","first-page":"1387","volume":"23","author":"Zhang W.","year":"2009","journal-title":"J. Mol. Biol."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"19784","DOI":"10.1073\/pnas.1012716107","volume":"107","author":"Roosild T. P.","year":"2010","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"14459","DOI":"10.1074\/jbc.M110.104802","volume":"285","author":"Biterova E. I.","year":"2010","journal-title":"J. Biol. Chem."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1186\/1472-6807-11-30","volume":"11","author":"Yuan C.","year":"2011","journal-title":"BMC Struct. Biol."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/0022-2836(89)90298-2","volume":"210","author":"Karplus P. A.","year":"1989","journal-title":"J. Mol. Biol."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1139\/v01-063","volume":"79","author":"Rauk A.","year":"2001","journal-title":"Can. J. Chem."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"832","DOI":"10.1139\/v02-076","volume":"80","author":"Zamora M. A.","year":"2002","journal-title":"Can. J. Chem."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"5079","DOI":"10.1021\/jp030111v","volume":"107","author":"Klipfel M. W.","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"948","DOI":"10.1002\/mrc.1650","volume":"43","author":"Klochkov A. V.","year":"2005","journal-title":"Magn. Reson. Chem."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"9208","DOI":"10.1021\/jp030556j","volume":"107","author":"Lampela O.","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"660","DOI":"10.1007\/s11426-007-0080-2","volume":"50","author":"Han Y.","year":"2007","journal-title":"Sci. China Ser. B"},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"12972","DOI":"10.1021\/jp1053875","volume":"114","author":"Dourado D. F. A. R.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"9449","DOI":"10.1021\/la201856p","volume":"27","author":"Dringen R.","year":"2011","journal-title":"Langmuir"},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1016\/j.cplett.2011.03.067","volume":"507","author":"Ding V. Z. Y.","year":"2011","journal-title":"Chem. Phys. Lett."},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"11269","DOI":"10.1021\/jp2049525","volume":"115","author":"Fiser B.","year":"2011","journal-title":"J. Phys. Chem. B"},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"2797","DOI":"10.1021\/ja00790a009","volume":"95","author":"Rabenstein D. L.","year":"1973","journal-title":"J. Am. Chem. Soc."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"3131","DOI":"10.1246\/bcsj.50.3131","volume":"50","author":"Fujiwara S.","year":"1977","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"759","DOI":"10.1039\/P29850000759","author":"Huckerby T. N.","year":"1985","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"3885","DOI":"10.1039\/B309306A","volume":"1","author":"Krezel A.","year":"2003","journal-title":"Org. Biomol. Chem."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1016\/S0021-9258(18)77063-4","volume":"84","author":"Pirie N. W.","year":"1929","journal-title":"J. Biol. 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Soc."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"9706","DOI":"10.1063\/1.1370959","volume":"114","author":"B\u00f6rjesson U.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1002\/prot.10046","volume":"47","author":"Burgi R.","year":"2002","journal-title":"Proteins Struct. Funct. Bioinf."},{"key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"738","DOI":"10.1002\/prot.20128","volume":"56","author":"Lee M. S.","year":"2004","journal-title":"Proteins Struct. Funct. Bioinf."},{"key":"ref86\/cit86","doi-asserted-by":"crossref","first-page":"2038","DOI":"10.1002\/jcc.20139","volume":"25","author":"Mongan J.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref87\/cit87","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/j.chemphys.2004.03.031","volume":"302","author":"Dlugosz M.","year":"2004","journal-title":"Chem. Phys."},{"key":"ref88\/cit88","doi-asserted-by":"crossref","first-page":"021915","DOI":"10.1103\/PhysRevE.69.021915","volume":"69","author":"Dlugosz M.","year":"2004","journal-title":"Phys. Rev. E"},{"key":"ref89\/cit89","doi-asserted-by":"crossref","first-page":"164112","DOI":"10.1063\/1.2731781","volume":"126","author":"Stern H. A.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref90\/cit90","doi-asserted-by":"crossref","first-page":"832","DOI":"10.1002\/jcc.22909","volume":"33","author":"Vorobjev Y. N.","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref91\/cit91","doi-asserted-by":"crossref","first-page":"1836","DOI":"10.1529\/biophysj.106.092445","volume":"92","author":"Machuqueiro M.","year":"2007","journal-title":"Biophys. J."},{"key":"ref92\/cit92","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1002\/prot.21923","volume":"72","author":"Machuqueiro M.","year":"2008","journal-title":"Proteins Struct. Funct. Bioinf."},{"key":"ref93\/cit93","doi-asserted-by":"crossref","first-page":"15989","DOI":"10.1021\/jp902991u","volume":"113","author":"Campos S. R. R.","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref94\/cit94","doi-asserted-by":"crossref","first-page":"12692","DOI":"10.1021\/jp104753t","volume":"114","author":"Campos S. R. R.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref95\/cit95","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"91","author":"Berendsen H. J. C.","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"ref96\/cit96","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1021\/ct700301q","volume":"4","author":"Hess B.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref97\/cit97","first-page":"1","author":"Schmid N.","year":"2011","journal-title":"Eur. Biophys. J."},{"key":"ref98\/cit98","doi-asserted-by":"crossref","first-page":"1513","DOI":"10.1002\/bip.360230807","volume":"23","author":"Hermans J.","year":"1984","journal-title":"Biopolymers"},{"key":"ref99\/cit99","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":"ref100\/cit100","doi-asserted-by":"crossref","first-page":"3169","DOI":"10.1063\/1.466407","volume":"100","author":"Smith P. E.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref101\/cit101","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."},{"key":"ref102\/cit102","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1021\/ct700200b","volume":"4","author":"Hess B.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref103\/cit103","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1016\/0022-2836(92)91009-E","volume":"224","author":"Bashford D.","year":"1992","journal-title":"J. Mol. Biol."},{"key":"ref104\/cit104","doi-asserted-by":"crossref","first-page":"3437","DOI":"10.1002\/prot.23115","volume":"79","author":"Machuqueiro M.","year":"2011","journal-title":"Proteins Struct. Funct. Bioinf."},{"key":"ref105\/cit105","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1002\/jcc.540090407","volume":"9","author":"Gilson M. K.","year":"1987","journal-title":"J. Comput. Chem."},{"key":"ref106\/cit106","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1021\/jp002763e","volume":"105","author":"Baptista A. M.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref107\/cit107","doi-asserted-by":"crossref","first-page":"2978","DOI":"10.1016\/S0006-3495(99)77452-7","volume":"76","author":"Baptista A. M.","year":"1999","journal-title":"Biophys. J."},{"key":"ref108\/cit108","doi-asserted-by":"crossref","first-page":"1087","DOI":"10.1063\/1.1699114","volume":"21","author":"Metropolis N.","year":"1953","journal-title":"J. Chem. Phys."},{"key":"ref109\/cit109","volume-title":"Density estimation for statistics and data analysis","author":"Silverman B. W.","year":"1986"},{"key":"ref110\/cit110","volume-title":"Computer Simulation of Liquids","author":"Allen P. M.","year":"1997"},{"key":"ref111\/cit111","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1021\/ja01630a058","volume":"76","author":"Li N. C.","year":"1954","journal-title":"J. Am. Chem. Soc."},{"key":"ref112\/cit112","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1016\/S0277-5387(00)81348-0","volume":"9","author":"Kozlowski H.","year":"1990","journal-title":"Polyhedron"},{"key":"ref113\/cit113","doi-asserted-by":"crossref","first-page":"5074","DOI":"10.1021\/jp0340820","volume":"107","author":"Nosz\u00e1l B.","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"ref114\/cit114","doi-asserted-by":"crossref","first-page":"4104","DOI":"10.1021\/j100408a053","volume":"90","author":"Noszal B.","year":"1986","journal-title":"J. Phys. Chem."},{"key":"ref115\/cit115","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref116\/cit116","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F. H.","year":"2002","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ref117\/cit117","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1016\/j.chemphys.2012.04.010","volume":"402","author":"Zhang R.","year":"2012","journal-title":"Chem. Phys."},{"key":"ref118\/cit118","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1007\/BF00547994","volume":"57","author":"Laurence P. R.","year":"1980","journal-title":"Theor. Chim. 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