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Med."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"465","DOI":"10.1038\/307465a0","volume":"307","author":"DeCoursey T. E.","year":"1984","journal-title":"Nature"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1007\/s00418-001-0374-y","volume":"117","author":"Freudenthaler G.","year":"2002","journal-title":"Histochem. Cell Biol"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1126\/science.2448877","volume":"239","author":"Lewis R. S.","year":"1988","journal-title":"Science"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1085\/jgp.91.3.335","volume":"91","author":"MacKinnon R.","year":"1988","journal-title":"J. Gen. Physiol."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1007\/BF00592632","volume":"303","author":"Koppenhofer E.","year":"1968","journal-title":"Pfl\u00fcgers Archiv-Eur. J. Physiol."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1113\/jphysiol.1975.sp010810","volume":"244","author":"Cahalan M. D.","year":"1975","journal-title":"J. Physiol. (Oxford, U. K.)"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"620","DOI":"10.1007\/BF00584030","volume":"406","author":"Simard J. M.","year":"1986","journal-title":"Pfl\u00fcgers Archiv-Eur. J. Physiol."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"519","DOI":"10.1016\/S0026-895X(25)14285-5","volume":"23","author":"Wang G. K.","year":"1983","journal-title":"Mol. Pharmacol."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1085\/jgp.89.2.253","volume":"89","author":"Gonoi T.","year":"1987","journal-title":"J. Gen. Physiol."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1085\/jgp.91.3.317","volume":"91","author":"Anderson C. S.","year":"1988","journal-title":"J. Gen. Physiol."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"7756","DOI":"10.1021\/bi00149a003","volume":"31","author":"Bontems F.","year":"1992","journal-title":"Biochemistry"},{"issue":"31","key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"18745","DOI":"10.1016\/S0021-9258(17)30573-2","volume":"265","author":"Sugg E. E.","year":"1990","journal-title":"J. Biol. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"7749","DOI":"10.1021\/bi00149a002","volume":"31","author":"Park C. S.","year":"1992","journal-title":"Biochemistry"},{"issue":"1","key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1016\/S0006-3495(92)81761-7","volume":"62","author":"Stampe P.","year":"1992","journal-title":"Biophys. J."},{"issue":"6","key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1002\/jat.1556","volume":"30","author":"Restrepo-Angulo I.","year":"2010","journal-title":"J. Appl. Toxicol."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1016\/S1570-9639(02)00458-2","volume":"1601","author":"Batista C. V.","year":"2002","journal-title":"Biochim. Biophys. Acta"},{"issue":"2","key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1016\/0896-6273(92)90169-E","volume":"9","author":"Park C. S.","year":"1992","journal-title":"Neuron"},{"issue":"5","key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1169","DOI":"10.1016\/0896-6273(95)90104-3","volume":"15","author":"Aiyar J.","year":"1995","journal-title":"Neuron"},{"issue":"49","key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"31013","DOI":"10.1074\/jbc.271.49.31013","volume":"271","author":"Aiyar J.","year":"1996","journal-title":"J. Biol. Chem."},{"issue":"4","key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"1613","DOI":"10.1016\/S0006-3495(93)81200-1","volume":"65","author":"Goldstein S. 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Sci."},{"key":"ref31\/cit31","first-page":"29359","volume":"277","author":"Blanc E.","year":"1997","journal-title":"Proteins"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1002\/(SICI)1097-0134(199711)29:3<321::AID-PROT6>3.0.CO;2-D","volume":"29","author":"Blanc E.","year":"1997","journal-title":"Proteins"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"6982","DOI":"10.1021\/bi00078a024","volume":"32","author":"Escobar L.","year":"1993","journal-title":"Biochemistry"},{"issue":"7086","key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"959","DOI":"10.1038\/nature04649","volume":"440","author":"Lange A.","year":"2006","journal-title":"Nature"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"15834","DOI":"10.1021\/bi051656d","volume":"44","author":"Yu L.","year":"2005","journal-title":"Biochemistry"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2577","DOI":"10.1016\/j.bpj.2008.12.3952","volume":"96","author":"Chen P. C.","year":"2009","journal-title":"Biophys. J."},{"issue":"6","key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"3542","DOI":"10.1529\/biophysj.103.039461","volume":"86","author":"Yu K.","year":"2004","journal-title":"Biophys. J."},{"issue":"19","key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"6825","DOI":"10.1073\/pnas.0409005102","volume":"102","author":"Woo H. J.","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"issue":"3","key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1529\/biophysj.105.071589","volume":"90","author":"Lee M. S.","year":"2006","journal-title":"Biophys. J."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"3019","DOI":"10.1021\/ja057292u","volume":"128","author":"Zhang D.","year":"2006","journal-title":"J. Am. Chem. 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Biol."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1016\/S0076-6879(03)74020-8","volume":"374","author":"Fiser A.","year":"2003","journal-title":"Methods Enzymol."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1107\/S0021889892009944","volume":"26","author":"Laskowski R. A.","year":"1993","journal-title":"J. Appl. Crystallogr."},{"key":"ref48\/cit48","first-page":"1221","volume":"18","author":"Tieleman D.","year":"2006","journal-title":"J. Phys.: Condens. Matter"},{"issue":"4","key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1016\/j.ymeth.2006.08.006","volume":"41","author":"Kandt C.","year":"2007","journal-title":"Methods"},{"key":"ref50\/cit50","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":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"306","DOI":"10.1007\/s008940100045","volume":"7","author":"Lindahl E.","year":"2001","journal-title":"J. Mol. Model."},{"key":"ref52\/cit52","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":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"2002","DOI":"10.1016\/S0006-3495(97)78845-3","volume":"72","author":"Berger O.","year":"1997","journal-title":"Biophys. J."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1016\/S0006-3495(98)74016-0","volume":"74","author":"Marrink S. J.","year":"1998","journal-title":"Biophys. J."},{"issue":"5736","key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"897","DOI":"10.1126\/science.1116269","volume":"309","author":"Long S. B.","year":"2005","journal-title":"Science"},{"issue":"13","key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"5833","DOI":"10.1073\/pnas.0911691107","volume":"107","author":"Jensen M. \u00d8.","year":"2010","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"issue":"1","key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.bpc.2005.10.002","volume":"120","author":"Hellgren M.","year":"2006","journal-title":"Biophys. Chem."},{"issue":"6","key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"2900","DOI":"10.1016\/S0006-3495(00)76831-7","volume":"78","author":"Bern\u00e8che S.","year":"2000","journal-title":"Biophys. J."},{"key":"ref59\/cit59","first-page":"4543","volume":"106","author":"Charlotte E. C.","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. 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Phys."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"Essmann U.","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.1080\/00268978300102851","volume":"50","author":"No\u015be S.","year":"1983","journal-title":"Mol. Phys."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","volume":"52","author":"Parrinello M.","year":"1981","journal-title":"J. Appl. Phys."},{"issue":"38","key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"16074","DOI":"10.1073\/pnas.0903226106","volume":"106","author":"Furinia S.","year":"2009","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"issue":"1","key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1021\/ct0502864","volume":"3","author":"Chodera J. D.","year":"2007","journal-title":"J. Chem. 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