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A.","year":"1993","journal-title":"Genes Dev."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1002\/j.1460-2075.1993.tb05646.x","volume":"12","author":"Zabel U.","year":"1993","journal-title":"EMBO J."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"2965","DOI":"10.1038\/sj.onc.1201471","volume":"15","author":"Huguet C.","year":"1997","journal-title":"Oncogene"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1146\/annurev.iy.12.040194.001041","volume":"12","author":"Baeuerle P. A.","year":"1994","journal-title":"Annu. Rev. Immunol."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1146\/annurev.cb.10.110194.002201","volume":"10","author":"Siebenlist U.","year":"1994","journal-title":"Annu. Rev. 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Rev."},{"key":"ref44\/cit44","first-page":"153","volume":"22","author":"Pearson G.","year":"2001","journal-title":"Endocr. Rev."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"3279","DOI":"10.1038\/sj.onc.1210421","volume":"26","author":"Dhillon A. S.","year":"2007","journal-title":"Oncogene"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"19008","DOI":"10.1074\/jbc.272.30.19008","volume":"272","author":"Ferrell J. E.","year":"1997","journal-title":"J. Biol. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/j.jsb.2011.07.012","volume":"176","author":"Kalia M.","year":"2011","journal-title":"J. Struct. Biol."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"14377","DOI":"10.1073\/pnas.0807988105","volume":"105","author":"Kornev A. P.","year":"2008","journal-title":"Proc. Natl. Acad. Sci. 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Chem."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1021\/ci6002202","volume":"47","author":"Soga S.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"38190","DOI":"10.1074\/jbc.M112.390153","volume":"287","author":"Durand E.","year":"2012","journal-title":"J. Biol. Chem."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"1016","DOI":"10.1002\/jcc.10262","volume":"24","author":"Meagher K. L.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref62\/cit62","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":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1007\/s00894-005-0028-4","volume":"12","author":"Homeyer N.","year":"2006","journal-title":"J. Mol. Model."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1979","DOI":"10.1021\/ct2001045","volume":"7","author":"Kenzaki H.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"9020","DOI":"10.1021\/jp8001614","volume":"112","author":"Joung I. S.","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"6269","DOI":"10.1021\/j100308a038","volume":"91","author":"Berendsen H. J. C.","year":"1987","journal-title":"J. Phys. Chem."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","volume":"65","author":"Hornak V.","year":"2006","journal-title":"Proteins"},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"Pettersen E. F.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1002\/1096-987X(20010115)22:1<132::AID-JCC13>3.0.CO;2-Y","volume":"22","author":"Prall M.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","volume":"8","author":"Miller B. R.","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"122","DOI":"10.1016\/0009-2614(95)01082-K","volume":"246","author":"Hawkins G. D.","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"19824","DOI":"10.1021\/jp961710n","volume":"100","author":"Hawkins G. D.","year":"1996","journal-title":"J. Phys. 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