{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T19:23:36Z","timestamp":1760297016474},"reference-count":31,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2003,9,1]]},"DOI":"10.1021\/ci0340299","type":"journal-article","created":{"date-parts":[[2003,9,22]],"date-time":"2003-09-22T14:11:36Z","timestamp":1064239896000},"page":"1412-1422","source":"Crossref","is-referenced-by-count":12,"title":["Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor:\u2009 9-Cl <i>TIBO<\/i> as Explained by Potential Energy Surface and <sup>13<\/sup>C and <sup>1<\/sup>H NMR Calculations, Based on <i>ab initio<\/i> and Density Functional Study"],"prefix":"10.1021","volume":"43","author":[{"given":"Suwipa","family":"Saen-oon","sequence":"first","affiliation":[{"name":"Laboratory for Computational & Applied Chemistry, Physical Chemistry Division, Chemistry Department, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand, and Institute of Theoretical Chemistry and Structural Biology, University of Vienna, A-1090 Vienna, Austria"}]},{"given":"Supa","family":"Hannongbua","sequence":"additional","affiliation":[{"name":"Laboratory for Computational & Applied Chemistry, Physical Chemistry Division, Chemistry Department, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand, and Institute of Theoretical Chemistry and Structural Biology, University of Vienna, A-1090 Vienna, Austria"}]},{"given":"Peter","family":"Wolschann","sequence":"additional","affiliation":[{"name":"Laboratory for Computational & Applied Chemistry, Physical Chemistry Division, Chemistry Department, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand, and Institute of Theoretical Chemistry and Structural Biology, University of Vienna, A-1090 Vienna, Austria"}]}],"member":"316","published-online":{"date-parts":[[2003,8,8]]},"reference":[{"key":"ci0340299b00001\/ci0340299b00001_1","first-page":"47","volume":"13","author":"Arnold E.","year":"1996","journal-title":"Drug. Des. Discov."},{"key":"ci0340299b00002\/ci0340299b00002_1","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1016\/S0166-3542(98)00025-4","volume":"38","author":"De Clercq E","year":"1998","journal-title":"Antiviral Res."},{"key":"ci0340299b00003\/ci0340299b00003_1","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1002\/(SICI)1098-1128(200003)20:2<129::AID-MED2>3.0.CO;2-A","volume":"20","author":"Jonckheere H.","year":"2000","journal-title":"Med. Res. Rev."},{"key":"ci0340299b00004\/ci0340299b00004_1","doi-asserted-by":"crossref","first-page":"1413","DOI":"10.1126\/science.1701568","volume":"250","author":"Merluzzi V. J.","year":"1990","journal-title":"Science"},{"key":"ci0340299b00005\/ci0340299b00005_1","first-page":"169","volume":"47","author":"Young S. D","year":"1993","journal-title":"Perspect. Drug Discov. Des."},{"key":"ci0340299b00006\/ci0340299b00006_1","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1128\/CMR.8.2.200","volume":"8","author":"De Clercq E","year":"1995","journal-title":"Clin. Microbiol. Rev."},{"key":"ci0340299b00007\/ci0340299b00007_1","first-page":"2810","volume":"9","author":"Patel M.","year":"1999","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ci0340299b00008\/ci0340299b00008_1","doi-asserted-by":"crossref","first-page":"7193","DOI":"10.1073\/pnas.121055998","volume":"98","author":"Tachedjian G.","year":"2001","journal-title":"Proc. Natl. Acad. Sci."},{"key":"ci0340299b00009\/ci0340299b00009_1","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1006\/jmbi.1994.1665","volume":"243","author":"Tantillo C.","year":"1994","journal-title":"J. Mol. Biol."},{"key":"ci0340299b00010\/ci0340299b00010_1","first-page":"308","volume":"2","author":"Esnouf R.","year":"1995","journal-title":"Struct. Biol."},{"key":"ci0340299b00011\/ci0340299b00011_1","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1002\/(SICI)1097-0134(19990515)35:3<332::AID-PROT7>3.0.CO;2-R","volume":"35","author":"Madrid M.","year":"1999","journal-title":"Protein-Struct. Funct. Genet."},{"key":"ci0340299b00012\/ci0340299b00012_1","first-page":"415","volume":"2","author":"Ding J.","year":"1995","journal-title":"Struct. Biol."},{"key":"ci0340299b00013\/ci0340299b00013_1","doi-asserted-by":"crossref","first-page":"474","DOI":"10.1038\/343470a0","volume":"343","author":"Pauwels R.","year":"1990","journal-title":"Nature"},{"key":"ci0340299b00014\/ci0340299b00014_1","doi-asserted-by":"crossref","first-page":"1106","DOI":"10.1089\/aid.1993.9.1097","volume":"9","author":"Buckheit R. W.","year":"1993","journal-title":"AIDS. Res. Hum. Retroviruses"},{"key":"ci0340299b00015\/ci0340299b00015_1","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1128\/AAC.38.12.2863","volume":"38","author":"Pauwels R.","year":"1994","journal-title":"Antimicrob. Agents Chemother."},{"key":"ci0340299b00016\/ci0340299b00016_1","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1515\/BC.1999.035","volume":"380","author":"Lawtrakul L.","year":"1999","journal-title":"Biol. Chem."},{"key":"ci0340299b00017\/ci0340299b00017_1","first-page":"1004","volume":"15","author":"Hannongbua S.","year":"2001","journal-title":"Compt.-Aided Mol. Des."},{"key":"ci0340299b00018\/ci0340299b00018_1","first-page":"202","volume":"35","author":"Mui P. W.","year":"1992","journal-title":"J. Med. Chem."},{"key":"ci0340299b00019\/ci0340299b00019_1","doi-asserted-by":"crossref","first-page":"732","DOI":"10.1021\/jm00058a009","volume":"36","author":"Schaefer W.","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci0340299b00020\/ci0340299b00020_1","doi-asserted-by":"crossref","first-page":"110","DOI":"10.1016\/0166-1280(94)03928-E","volume":"333","author":"Peeters A.","year":"1995","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"ci0340299b00021\/ci0340299b00021_1","doi-asserted-by":"crossref","first-page":"3253","DOI":"10.1016\/S0040-4020(01)00193-4","volume":"57","author":"Parreira R. L.","year":"2001","journal-title":"Tetrahedron."},{"key":"ci0340299b00022\/ci0340299b00022_1","doi-asserted-by":"crossref","first-page":"1169","DOI":"10.1007\/s007060170031","volume":"132","author":"Hannongbua S.","year":"2001","journal-title":"Monatsh. Chem."},{"key":"ci0340299b00023\/ci0340299b00023_1","first-page":"1100","volume":"264","author":"Das K.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ci0340299b00024\/ci0340299b00024_1","doi-asserted-by":"crossref","first-page":"2066","DOI":"10.1016\/S0040-4039(00)60346-5","volume":"34","author":"Caldwell G. W.","year":"1993","journal-title":"Tetrahedron Lett."},{"key":"ci0340299b00025\/ci0340299b00025_1","first-page":"926","volume":"3","author":"Ren J.","year":"1995","journal-title":"Structure"},{"key":"ci0340299b00026\/ci0340299b00026_1","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ci0340299b00027\/ci0340299b00027_1","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.; Gaussian 98 (Version A.1); Gaussian Inc.\u2009 Pittsburgh, PA, 1998."},{"key":"ci0340299b00028\/ci0340299b00028_1","first-page":"8262","volume":"112","author":"Wasikowski K.","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ci0340299b00029\/ci0340299b00029_1","doi-asserted-by":"crossref","unstructured":"Cramer, C. J.; Truhlar, D. G. Continuum Solvation Models:\u2009 Classical and QuantumMechanical Implementations.Reviews in ComputationalChemistry; Kipkowitz, K. B., Boyd D. B., Eds.; VCH:\u2009 New York, 1995; Vol. 6, pp 1\u221272.","DOI":"10.1002\/9780470125830.ch1"},{"key":"ci0340299b00030\/ci0340299b00030_1","doi-asserted-by":"crossref","first-page":"226","DOI":"10.1016\/S0166-1280(98)00553-3","volume":"464","author":"Tomasi J.","year":"1999","journal-title":"J. Mol. Struct. (THEOCHEM)."},{"key":"ci0340299b00031\/ci0340299b00031_1","doi-asserted-by":"crossref","first-page":"352","DOI":"10.1021\/cr960017t","volume":"99","author":"Helgaker T.","year":"1999","journal-title":"Chem. Rev."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci0340299","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,21]],"date-time":"2021-09-21T08:41:35Z","timestamp":1632213695000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci0340299"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2003,8,8]]},"references-count":31,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2003,9,1]]}},"alternative-id":["10.1021\/ci0340299"],"URL":"https:\/\/doi.org\/10.1021\/ci0340299","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[2003,8,8]]}}}