{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T17:24:18Z","timestamp":1682443458945},"reference-count":36,"publisher":"American Chemical Society (ACS)","issue":"12","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2013,12,23]]},"DOI":"10.1021\/ci400414s","type":"journal-article","created":{"date-parts":[[2013,11,21]],"date-time":"2013-11-21T00:19:34Z","timestamp":1384993174000},"page":"3117-3122","source":"Crossref","is-referenced-by-count":4,"title":["Unconventional Plasticity of HIV-1 Reverse Transcriptase: How Inhibitors Could Open a Connection \u201cGate\u201d between Allosteric and Catalytic Sites"],"prefix":"10.1021","volume":"53","author":[{"given":"Luca","family":"Bellucci","sequence":"first","affiliation":[{"name":"Dipartimento\rdi Biotecnologie, Chimica e Farmacia, Universit\u00e0 degli Studi di Siena, Via Aldo Moro 2, 53100 Siena, Italy"},{"name":"Centro\rS3, Istituto Nanoscienze Consiglio Nazionale delle Ricerche, CNR-NANO, via G. Campi 213\/A, 41125 Modena, Italy"}]},{"given":"Lucilla","family":"Angeli","sequence":"additional","affiliation":[{"name":"Dipartimento\rdi Biotecnologie, Chimica e Farmacia, Universit\u00e0 degli Studi di Siena, Via Aldo Moro 2, 53100 Siena, Italy"}]},{"given":"Andrea","family":"Tafi","sequence":"additional","affiliation":[{"name":"Dipartimento\rdi Biotecnologie, Chimica e Farmacia, Universit\u00e0 degli Studi di Siena, Via Aldo Moro 2, 53100 Siena, Italy"}]},{"given":"Marco","family":"Radi","sequence":"additional","affiliation":[{"name":"Dipartimento\rdi Biotecnologie, Chimica e Farmacia, Universit\u00e0 degli Studi di Siena, Via Aldo Moro 2, 53100 Siena, Italy"},{"name":"Dipartimento\rdi Farmacia, Universit\u00e0 degli Studi di Parma, Viale delle\rScienze, 27\/A, 43124 Parma, Italy"}]},{"given":"Maurizio","family":"Botta","sequence":"additional","affiliation":[{"name":"Dipartimento\rdi Biotecnologie, Chimica e Farmacia, Universit\u00e0 degli Studi di Siena, Via Aldo Moro 2, 53100 Siena, Italy"},{"name":"Sbarro\rInstitute for Cancer Research and Molecular Medicine, Center for Biotechnology, College of Science\rand Technology, Temple University, BioLife Science Building, Suite\r333, 1900 N. 12th Street, Philadelphia, Pennsylvania 19122, United States"}]}],"member":"316","published-online":{"date-parts":[[2013,11,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1021\/jm900492g","volume":"53","author":"Mehellou Y.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"3595","DOI":"10.1021\/jm200990c","volume":"55","author":"Li D.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1002\/ajh.23282","volume":"87","author":"Jabbour E.","year":"2012","journal-title":"Am. J. Hematol."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1805","DOI":"10.1002\/anie.200905651","volume":"49","author":"Freisz S.","year":"2010","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref5\/cit5","first-page":"702","volume":"1","author":"Himmel D. M.","year":"2006","journal-title":"Chem. Biol."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"12283","DOI":"10.1128\/JVI.00889-06","volume":"80","author":"Jochmans D.","year":"2006","journal-title":"J. Virol."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"10548","DOI":"10.1073\/pnas.0404151101","volume":"101","author":"Pata J. D.","year":"2004","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2772","DOI":"10.1128\/AAC.00127-06","volume":"50","author":"Zhang Z.","year":"2006","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"6580","DOI":"10.1021\/jm0708230","volume":"50","author":"Mugnaini C.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"840","DOI":"10.1021\/jm801330n","volume":"52","author":"Radi M.","year":"2009","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"7570","DOI":"10.1021\/ja042289g","volume":"127","author":"Rodr\u0131guez-Barrios F.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"3547","DOI":"10.1016\/S0006-3495(03)75088-7","volume":"84","author":"Shen L.","year":"2003","journal-title":"Biophys. J."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"17253","DOI":"10.1021\/ja053973d","volume":"127","author":"Zhou Z.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"573","DOI":"10.1002\/cmdc.200700198","volume":"3","author":"Radi M.","year":"2008","journal-title":"ChemMedChem"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"3903","DOI":"10.2174\/092986709789178019","volume":"16","author":"Zhan P.","year":"2009","journal-title":"Curr. Med. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1466","DOI":"10.1073\/pnas.0711209105","volume":"105","author":"Das K.","year":"2008","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"880","DOI":"10.3390\/v2040880","volume":"2","author":"Maga G.","year":"2010","journal-title":"Viruses"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1810","DOI":"10.1002\/anie.200604165","volume":"46","author":"Maga G.","year":"2007","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1589","DOI":"10.1021\/jm960056x","volume":"39","author":"Hopkins A. L.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1021\/cc049880u","volume":"7","author":"Radi M.","year":"2005","journal-title":"J. Comb. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1466","DOI":"10.1073\/pnas.0711209105","volume":"105","author":"Das K.","year":"2008","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"3984","DOI":"10.1073\/pnas.94.8.3984","volume":"94","author":"Esnouf R. M.","year":"1997","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"7582","DOI":"10.1021\/jm0500323","volume":"48","author":"Himmel D. M.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref24\/cit24a","doi-asserted-by":"crossref","first-page":"2727","DOI":"10.1021\/jm101536x","volume":"54","author":"Das K.","year":"2011","journal-title":"J. Med. Chem."},{"key":"ref24\/cit24b","doi-asserted-by":"crossref","first-page":"3959","DOI":"10.1021\/jm400160s","volume":"56","author":"Bailey C. M.","year":"2013","journal-title":"J. Med. Chem."},{"issue":"92","key":"ref25\/cit25","first-page":"1","volume":"7","author":"Du Q.-S.","year":"2013","journal-title":"Chem. Cent. J."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1002\/jcc.20289","volume":"26","author":"Phillips J. C.","year":"2005","journal-title":"Comput. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"Mol. Graphics"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"Cornell W. D.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"Schmidt M. W.","year":"1993","journal-title":"J. Comput. Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"Bayly C. I.","year":"1993","journal-title":"J. Phys. Chem."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"1990","DOI":"10.1063\/1.463137","volume":"97","author":"Tuckerman M.","year":"1992","journal-title":"J. Chem. Phys."},{"issue":"19","key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"Essman U.","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"3628","DOI":"10.1103\/PhysRevA.33.3628","volume":"33","author":"Grest G. S.","year":"1986","journal-title":"Phys. Rev. A"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"4613","DOI":"10.1063\/1.470648","volume":"103","author":"Feller S. E.","year":"1995","journal-title":"J. Chem. Phys."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci400414s","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T00:44:31Z","timestamp":1681605871000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci400414s"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,11,25]]},"references-count":36,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2013,12,23]]}},"alternative-id":["10.1021\/ci400414s"],"URL":"https:\/\/doi.org\/10.1021\/ci400414s","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,11,25]]}}}