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Global TuberculosisReport 2014. http:\/\/www.who.int\/tb\/publications\/global_report\/en\/index.html(accessed Oct 27, 2014) ."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1128\/AAC.00749-08","volume":"53","author":"van den Boogaard J.","year":"2009","journal-title":"Antimicrob. Agents Ch."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"S241","DOI":"10.1093\/infdis\/jis034","volume":"205","author":"Lienhardt C.","year":"2012","journal-title":"J. Infect. Dis."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.ejmech.2012.02.033","volume":"51","author":"Villemagne B.","year":"2012","journal-title":"Eur. J. Med. Chem."},{"key":"ref5\/cit5","unstructured":"Working Group on New TB Drugs. Drug Pipeline. http:\/\/www.newtbdrugs.org\/pipeline.php(accessed Jan 22, 2014) ."},{"key":"ref6\/cit6","unstructured":"FDA. U.S. Foodsand Drugs Administration, Press Release of December 31,  (2012."},{"key":"ref7\/cit7","unstructured":"Bedaquiline (TMC207).http:\/\/www.pipelinereport.org\/browse\/tb-treatments\/bedaquiline-tmc207(accessed Jan 22, 2014) ."},{"key":"ref8\/cit8","unstructured":"Johnson & Johnson. Anti-Infective Drugs Advisory Committee Meeting. Briefing document, November 28, 2012."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1099\/00221287-63-1-41","volume":"63","author":"Winder F. G.","year":"1970","journal-title":"J. Gen. Microbiol."},{"key":"ref10\/cit10","first-page":"289","volume":"74","author":"Mitchison D.","year":"1956","journal-title":"Am. Rev. Tuberc."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1038\/358591a0","volume":"358","author":"Zhang Y.","year":"1992","journal-title":"Nature"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"4255","DOI":"10.1128\/jb.175.13.4255-4259.1993","volume":"175","author":"Heym B.","year":"1993","journal-title":"J. Bacteriol."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1016\/0959-440X(92)90230-5","volume":"2","author":"Welinder K. G.","year":"1992","journal-title":"Curr. Opin. Struct. Biol."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"38991","DOI":"10.1074\/jbc.M402382200","volume":"279","author":"Bertrand T.","year":"2004","journal-title":"J. Biol. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1002\/bip.20041","volume":"74","author":"Santoni E.","year":"2004","journal-title":"Biopolymers"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"20185","DOI":"10.1074\/jbc.M211625200","volume":"278","author":"Jakopitsch C.","year":"2003","journal-title":"J. Biol. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1016\/S0014-5793(03)00901-3","volume":"552","author":"Jakopitsch C.","year":"2003","journal-title":"FEBS Lett."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"46082","DOI":"10.1074\/jbc.M408399200","volume":"279","author":"Jakopitsch C.","year":"2004","journal-title":"J. Biol. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"7425","DOI":"10.1021\/ja00095a063","volume":"116","author":"Johnsson K.","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2520","DOI":"10.1074\/jbc.275.4.2520","volume":"275","author":"Lei B.","year":"2000","journal-title":"J. Biol. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1561","DOI":"10.1021\/ja950998b","volume":"118","author":"Quemard A.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1126\/science.279.5347.98","volume":"279","author":"Rozwarski D. A.","year":"1998","journal-title":"Science"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1002\/ardp.200290005","volume":"335","author":"Scior T.","year":"2002","journal-title":"Arch. Pharm."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1220","DOI":"10.1111\/j.1365-2958.2006.05467.x","volume":"62","author":"Timmins G. S.","year":"2006","journal-title":"Mol. Microbiol."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"26662","DOI":"10.1074\/jbc.M110.139428","volume":"285","author":"Wiseman B.","year":"2010","journal-title":"J. Biol. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"4427","DOI":"10.2174\/1381612819666131118164434","volume":"20","author":"Martins F.","year":"2014","journal-title":"Curr. Pharm. Des."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"2924","DOI":"10.1021\/jp4123425","volume":"118","author":"Vidossich P.","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"13881","DOI":"10.1073\/pnas.2235848100","volume":"100","author":"Rawat R.","year":"2003","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1146\/annurev.micro.61.111606.122346","volume":"61","author":"Vilch\u00e8ze C.","year":"2007","journal-title":"Annu. Rev. Microbiol."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"2640","DOI":"10.1128\/AAC.00112-06","volume":"50","author":"Hazb\u00f3n M. H.","year":"2006","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"2263","DOI":"10.1128\/JCM.00561-08","volume":"46","author":"Abe C.","year":"2008","journal-title":"J. Clin. Microbiol."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"1527","DOI":"10.1099\/jmm.0.46718-0","volume":"55","author":"Guo H.","year":"2006","journal-title":"J. Med. Microbiol."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"e34538","DOI":"10.1371\/journal.pone.0034538","volume":"7","author":"Machado D.","year":"2012","journal-title":"PLoS One"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"1728","DOI":"10.1093\/jac\/dkt090","volume":"68","author":"Machado D.","year":"2013","journal-title":"J. Antimicrob. Chemother."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1417","DOI":"10.1093\/jac\/dkr173","volume":"66","author":"Da Silva P. E. A.","year":"2011","journal-title":"J. Antimicrob. Chemoth."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1016\/j.ejmech.2013.10.029","volume":"70","author":"Ventura C.","year":"2013","journal-title":"Eur. J. Med. Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1016\/j.ejmech.2014.04.077","volume":"81","author":"Martins F.","year":"2014","journal-title":"Eur. J. Med. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"15825","DOI":"10.1021\/bi982023k","volume":"37","author":"Wengenack N. L.","year":"1998","journal-title":"Biochemistry"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/S0167-4838(00)00221-1","volume":"1546","author":"Powers L.","year":"2001","journal-title":"Biochim. Biophys. Acta, Protein Struct. Mol. Enzymol."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"691","DOI":"10.1038\/nsb834","volume":"9","author":"Yamada Y.","year":"2002","journal-title":"Nat. Struct. Mol. Biol."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1016\/S0022-2836(03)00122-0","volume":"327","author":"Carpena X.","year":"2003","journal-title":"J. Mol. Biol."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1016\/j.jmb.2004.10.020","volume":"345","author":"Deemagarn T.","year":"2005","journal-title":"J. Mol. Biol."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"3161","DOI":"10.1021\/bi062218p","volume":"46","author":"Zhao X.","year":"2007","journal-title":"Biochemistry"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"6193","DOI":"10.1074\/jbc.M707412200","volume":"283","author":"Metcalfe C.","year":"2008","journal-title":"J. Biol. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"11650","DOI":"10.1039\/C3CC47022A","volume":"49","author":"Zhao X.","year":"2013","journal-title":"Chem. Commun."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"8557","DOI":"10.1021\/ja901402v","volume":"131","author":"Colin J.","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"8990","DOI":"10.1021\/bi002614m","volume":"40","author":"Wengenack N. L.","year":"2001","journal-title":"Biochemistry"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1111\/j.1365-2958.1995.tb02238.x","volume":"15","author":"Heym B.","year":"1995","journal-title":"Mol. Microbiol."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"4131","DOI":"10.1021\/bi051967o","volume":"45","author":"Zhao X.","year":"2006","journal-title":"Biochemistry"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"196","DOI":"10.1093\/infdis\/173.1.196","volume":"173","author":"Musser J. M.","year":"1996","journal-title":"J. Infect. Dis."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1016\/S1286-4579(00)00359-2","volume":"2","author":"Slayden R. A.","year":"2000","journal-title":"Microbes Infect."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1080\/17486700701374292","volume":"8","author":"Da Cunha E.","year":"2007","journal-title":"Comput. Math. Methods Med."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"869","DOI":"10.1007\/s00894-010-0785-6","volume":"17","author":"Purohit R.","year":"2011","journal-title":"J. Mol. Model."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/j.ijantimicag.2010.11.023","volume":"37","author":"Ramasubban G.","year":"2011","journal-title":"Int. J. Antimicrob. Agents"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"11751","DOI":"10.1021\/ja9018572","volume":"131","author":"Alfonso-Prieto M.","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"196","DOI":"10.1021\/jz1015795","volume":"2","author":"Vidossich P.","year":"2011","journal-title":"J. Phys. Chem. Lett."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"1274","DOI":"10.1016\/j.biochi.2012.02.021","volume":"94","author":"Svistunenko D. A.","year":"2012","journal-title":"Biochimie"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1016\/j.abb.2011.12.011","volume":"525","author":"Daz A.","year":"2012","journal-title":"Arch. Biochem. Biophys."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1016\/j.abb.2010.04.018","volume":"500","author":"Vlasits J.","year":"2010","journal-title":"Arch. Biochem. Biophys."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"7249","DOI":"10.1021\/ja502794e","volume":"136","author":"Loewen P. C.","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/S0898-8838(00)51001-0","volume":"51","author":"Nicholls P.","year":"2000","journal-title":"Adv. Inorg. Chem."},{"key":"ref62\/cit62","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":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1237","DOI":"10.1021\/ct100747y","volume":"7","author":"Huang W.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref64\/cit64","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":"ref65\/cit65","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":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"1156","DOI":"10.1038\/sj.embor.7400550","volume":"6","author":"Carpena X.","year":"2005","journal-title":"EMBO Rep."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"5171","DOI":"10.1021\/bi060017f","volume":"45","author":"Carpena X.","year":"2006","journal-title":"Biochemistry"},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"13436","DOI":"10.1021\/ja072245i","volume":"129","author":"Vidossich P.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"1183","DOI":"10.1021\/bi062266+","volume":"46","author":"Jakopitsch C.","year":"2007","journal-title":"Biochemistry"},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"37057","DOI":"10.1074\/jbc.M112.401208","volume":"287","author":"Zhao X.","year":"2012","journal-title":"J. Biol. Chem."},{"volume-title":"Gaussian 03","year":"2004","author":"Frisch M. J.","key":"ref71\/cit71"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1063\/1.448975","volume":"82","author":"Hay P. J.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"Bayly C.","year":"1993","journal-title":"J. Phys. Chem."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1021\/jp3082134","volume":"117","author":"Henriques J.","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"1513","DOI":"10.1002\/bip.360230807","volume":"23","author":"Hermans J.","year":"1984","journal-title":"Biopolymers"},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"014101","DOI":"10.1063\/1.2408420","volume":"126","author":"Bussi G.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref77\/cit77","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":"ref78\/cit78","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":"ref79\/cit79","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":"ref80\/cit80","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":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"Morris G. M.","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"1506","DOI":"10.1002\/prot.21645","volume":"70","author":"Harris R.","year":"2008","journal-title":"Proteins: Struct. Funct. Bioinf."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1093\/protein\/4.8.903","volume":"4","author":"Mehler E.","year":"1991","journal-title":"Protein Eng."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1287\/moor.6.1.19","volume":"6","author":"Solis F. J.","year":"1981","journal-title":"Math. Oper. Res."},{"key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1002\/jcc.1161","volume":"23","author":"Rocchia W.","year":"2002","journal-title":"J. Comput. Chem."},{"issue":"9","key":"ref86\/cit86","first-page":"1","volume":"5","author":"Li L.","year":"2012","journal-title":"BMC Biophys."},{"key":"ref87\/cit87","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1002\/jcc.540090407","volume":"9","author":"Gilson M.","year":"1987","journal-title":"J. Comput. Chem."},{"issue":"49","key":"ref88\/cit88","first-page":"1","volume":"8","author":"Ho B. K.","year":"2008","journal-title":"BMC Struct. Biol."},{"key":"ref89\/cit89","unstructured":"Delano, W. L.The PyMOL Molecular Graphics System, 2002; http:\/\/www.pymol.org."},{"key":"ref90\/cit90","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1021\/je200827u","volume":"57","author":"R\u00e0fols C.","year":"2012","journal-title":"J. Chem. Eng. 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