{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,16]],"date-time":"2026-03-16T10:32:15Z","timestamp":1773657135770,"version":"3.50.1"},"reference-count":54,"publisher":"Springer Science and Business Media LLC","issue":"6","license":[{"start":{"date-parts":[[1996,12,1]],"date-time":"1996-12-01T00:00:00Z","timestamp":849398400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Computer-Aided Mol Des"],"published-print":{"date-parts":[[1996,12]]},"DOI":"10.1007\/bf00134177","type":"journal-article","created":{"date-parts":[[2004,11,1]],"date-time":"2004-11-01T02:01:44Z","timestamp":1099274504000},"page":"535-544","source":"Crossref","is-referenced-by-count":28,"title":["Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase"],"prefix":"10.1007","volume":"10","author":[{"given":"Rego\ufffda","family":"Hern\ufffdndez","sequence":"first","affiliation":[]},{"given":"Modesto","family":"Orozco","sequence":"additional","affiliation":[]},{"given":"Francisco J.","family":"Luque","sequence":"additional","affiliation":[]}],"member":"297","reference":[{"key":"CR1","doi-asserted-by":"crossref","first-page":"703","DOI":"10.1042\/bj0200703","volume":"20","author":"M. Dixon","year":"1926","unstructured":"Dixon, M., Biochem. J., 20 (1926) 703.","journal-title":"Biochem. J."},{"key":"CR2","doi-asserted-by":"crossref","first-page":"494","DOI":"10.1042\/bj0320494","volume":"32","author":"V.H. Booth","year":"1938","unstructured":"Booth, V.H., Biochem. J., 32 (1938) 494.","journal-title":"Biochem. J."},{"key":"CR3","first-page":"126","volume":"76","author":"R.W. Rundles","year":"1963","unstructured":"Rundles, R.W., Wyngaarden, J.B., Hitchings, G.H., Elion, G.B. and Silberman, H.P., Trans. Assoc. Am. Phys., 76 (1963) 126.","journal-title":"Trans. Assoc. Am. Phys."},{"key":"CR4","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1016\/0163-7258(81)90063-2","volume":"14","author":"R. Hille","year":"1981","unstructured":"Hille, R. and Massey, V., Pharmacol. Ther., 14 (1981) 249.","journal-title":"Pharmacol. Ther."},{"key":"CR5","doi-asserted-by":"crossref","first-page":"9090","DOI":"10.1016\/S0021-9258(19)52512-1","volume":"256","author":"R. Hille","year":"1981","unstructured":"Hille, R. and Massey, V., J. Biol. Chem., 256 (1981) 9090.","journal-title":"J. Biol. Chem."},{"key":"CR6","doi-asserted-by":"crossref","first-page":"961","DOI":"10.1042\/bj2180961","volume":"218","author":"T.R. Hawkes","year":"1984","unstructured":"Hawkes, T.R., George, G.N. and Bray, R.C., Biochem. J., 218 (1984) 961.","journal-title":"Biochem. J."},{"key":"CR7","doi-asserted-by":"crossref","first-page":"4018","DOI":"10.1021\/ic00320a016","volume":"28","author":"R. Hille","year":"1989","unstructured":"Hille, R., George, G.N., Eidsness, M.K. and Cramer, S.P., Inorg. Chem., 28 (1989) 4018.","journal-title":"Inorg. Chem."},{"key":"CR8","volume-title":"The Enzymes, Vol. 12","author":"R.C. Bray","year":"1975","unstructured":"Bray, R.C., In Boyer, P.D. (Ed.) The Enzymes, Vol. 12, Academic Press, New York, NY, U.S.A., 1975, p. 299."},{"key":"CR9","doi-asserted-by":"crossref","first-page":"2694","DOI":"10.1016\/S0021-9258(19)85792-7","volume":"255","author":"M.P. Coughlan","year":"1980","unstructured":"Coughlan, M.P., Johnson, J.L. and Rajagopalan, K.V., J. Biol. Chem., 255 (1980) 2694.","journal-title":"J. Biol. Chem."},{"key":"CR10","volume-title":"Molybdenum Enzymes","author":"R. Hille","year":"1985","unstructured":"Hille, R. and Massey, V., In Spiro, T.G. (Ed.) Molybdenum Enzymes, Wiley, New York, NY, U.S.A., 1985, p. 443."},{"key":"CR11","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/0005-2728(94)90220-8","volume":"1184","author":"R. Hille","year":"1994","unstructured":"Hille, R., Biochim. Biophys. Acta., 1184 (1994) 143.","journal-title":"Biochim. Biophys. Acta."},{"key":"CR12","first-page":"215","volume":"64","author":"K.V. Rajagopalan","year":"1991","unstructured":"Rajagopalan, K.V., Adv. Enzymol., 64 (1991) 215.","journal-title":"Adv. Enzymol."},{"key":"CR13","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1111\/j.1432-1033.1980.tb04476.x","volume":"105","author":"M.P. Coughlan","year":"1980","unstructured":"Coughlan, M.P. and Rajagopalan, K.V., Eur. J. Biochem., 105 (1980) 81.","journal-title":"Eur. J. Biochem."},{"key":"CR14","doi-asserted-by":"crossref","first-page":"4189","DOI":"10.1021\/bi00363a004","volume":"25","author":"E.B. Skibo","year":"1986","unstructured":"Skibo, E.B., Biochemistry, 25 (1986) 4189.","journal-title":"Biochemistry"},{"key":"CR15","doi-asserted-by":"crossref","first-page":"1560","DOI":"10.1016\/S0021-9258(18)91353-0","volume":"239","author":"R.J. McCollister","year":"1964","unstructured":"McCollister, R.J., GilbertJr., W.R., Ashton, D.M. and Wyngaarden, J.B., J. Biol. Chem., 239 (1964) 1560.","journal-title":"J. Biol. Chem."},{"key":"CR16","doi-asserted-by":"crossref","first-page":"2675","DOI":"10.1016\/S0021-9258(18)99622-5","volume":"242","author":"T.A. Krenitsky","year":"1967","unstructured":"Krenitsky, T.A., Elion, G.B., Strelitz, R.A. and Hitchings, G.H., J. Biol. Chem., 242 (1967) 2675.","journal-title":"J. Biol. Chem."},{"key":"CR17","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1042\/bj1120527","volume":"112","author":"R.F. Chalmers","year":"1969","unstructured":"Chalmers, R.F., Parker, R., Simmonds, H.A., Snedden, W. and Watts, R.W.E., Biochem. J., 112 (1969) 527.","journal-title":"Biochem. J."},{"key":"CR18","doi-asserted-by":"crossref","first-page":"5964","DOI":"10.1021\/jo960133w","volume":"61","author":"B. Hern\u00e1ndez","year":"1996","unstructured":"Hern\u00e1ndez, B., Luque, F.J. and Orozco, M., J. Org. Chem., 61 (1996) 5964.","journal-title":"J. Org. Chem."},{"key":"CR19","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"M.J.S. Dewar","year":"1985","unstructured":"Dewar, M.J.S., Zoebisch, E.G., Healy, E.F. and Stewart, J.J.P., J. Am. Chem. Soc., 107 (1985) 3902.","journal-title":"J. Am. Chem. Soc."},{"key":"CR20","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/BF00533485","volume":"28","author":"P.C. Hariharan","year":"1973","unstructured":"Hariharan, P.C. and Pople, J.A., Theor. Chim. Acta, 28 (1973) 213.","journal-title":"Theor. Chim. Acta"},{"key":"CR21","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"C. M\u00f8ller","year":"1934","unstructured":"M\u00f8ller, C. and Plesset, M.S., Phys. Rev., 46 (1934) 618.","journal-title":"Phys. Rev."},{"key":"CR22","doi-asserted-by":"crossref","first-page":"3265","DOI":"10.1063\/1.447079","volume":"80","author":"M.J. Frisch","year":"1984","unstructured":"Frisch, M.J., Pople, J.A. and Binkley, J.S., J. Chem. Phys., 80 (1984) 3265.","journal-title":"J. Chem. Phys."},{"key":"CR23","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"A.D. Becke","year":"1993","unstructured":"Becke, A.D., J. Chem. Phys., 98 (1993) 5648.","journal-title":"J. Chem. Phys."},{"key":"CR24","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C. Lee","year":"1988","unstructured":"Lee, C., Yang, W. and Parr, R.G., Phys. Rev., B37 (1988) 785.","journal-title":"Phys. Rev., B"},{"key":"CR25","doi-asserted-by":"crossref","first-page":"6811","DOI":"10.1021\/ja954293l","volume":"118","author":"C. Colominas","year":"1996","unstructured":"Colominas, C., Luque, F.J. and Orozco, M., J. Am. Chem. Soc., 118 (1996) 6811.","journal-title":"J. Am. Chem. Soc."},{"key":"CR26","volume-title":"GAUSSIAN '92","author":"M.J. Frisch","year":"1992","unstructured":"Frisch, M.J., Trucks, G.W., Head-Gordon, M., Gill, P.M.W., Wong, M.W., Foresman, J.B., Johnson, B.G., Schlegel, H.B., Robb, M.A., Replogle, E.S., Gomperts, R., Andres, J.L., Raghavachari, K., Binkley, J.S., Gonzalez, C., Martin, R.L., Fox, D.J., Defrees, D.J., Baker, J., Stewart, I.J.P. and Pople, J.A., GAUSSIAN '92, Gaussian Inc., Pittbburgh, PA, U.S.A., 1992."},{"key":"CR27","doi-asserted-by":"crossref","first-page":"847","DOI":"10.1002\/jcc.540150806","volume":"15","author":"F.J. Luque","year":"1994","unstructured":"Luque, F.J., Bachs, M. and Orozco, M., J. Comput. Chem., 15 (1994) 847.","journal-title":"J. Comput. Chem."},{"key":"CR28","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1002\/jcc.540160505","volume":"16","author":"M. Orozco","year":"1995","unstructured":"Orozco, M., Bachs, M. and Luque, F.J., J. Comput. Chem., 16 (1995) 563.","journal-title":"J. Comput. Chem."},{"key":"CR29","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1002\/jcc.540150408","volume":"15","author":"M. Bachs","year":"1994","unstructured":"Bachs, M., Luque, F.J. and Orozco, M., J. Comput. Chem., 15 (1994) 446.","journal-title":"J. Comput. Chem."},{"key":"CR30","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/0301-0104(81)85090-2","volume":"55","author":"S. Miertus","year":"1981","unstructured":"Miertus, S., Scrocco, E. and Tomasi, J., Chem. Phys., 55 (1981) 117.","journal-title":"Chem. Phys."},{"key":"CR31","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1016\/0301-0104(82)85072-6","volume":"65","author":"S. Miertus","year":"1982","unstructured":"Miertus, S. and Tomasi, J., Chem. Phys., 65 (1982) 239.","journal-title":"Chem. Phys."},{"key":"CR32","doi-asserted-by":"crossref","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"J. Tomasi","year":"1994","unstructured":"Tomasi, J. and Persico, M., Chem. Rev., 94 (1994) 2027.","journal-title":"Chem. Rev."},{"key":"CR33","doi-asserted-by":"crossref","first-page":"1378","DOI":"10.1021\/ja00109a023","volume":"117","author":"M. Orozco","year":"1995","unstructured":"Orozco, M. and Luque, F.J., J. Am. Chem. Soc., 117 (1995) 1378.","journal-title":"J. Am. Chem. Soc."},{"key":"CR34","unstructured":"Luque, F.J., Cossi, M. and Tomasi, J., J. Mol. Struct. (THEOCHEM), in press."},{"key":"CR35","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1126\/science.256.5054.213","volume":"256","author":"C.J. Cramer","year":"1992","unstructured":"Cramer, C.J. and Truhlar, D.G., Science, 256 (1992) 213.","journal-title":"Science"},{"key":"CR36","doi-asserted-by":"crossref","first-page":"629","DOI":"10.1007\/BF00126219","volume":"6","author":"C.J. Cramer","year":"1992","unstructured":"Cramer, C.J. and Truhlar, D.G., J. Comput.-Aided Mol. Design, 6 (1992) 629.","journal-title":"J. Comput.-Aided Mol. Design"},{"key":"CR37","doi-asserted-by":"crossref","first-page":"587","DOI":"10.1002\/jcc.540140512","volume":"14","author":"M. Orozco","year":"1993","unstructured":"Orozco, M. and Luque, F.J., J. Comput. Chem., 14 (1993) 587.","journal-title":"J. Comput. Chem."},{"key":"CR38","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/j100010a018","volume":"99","author":"C. Alhambra","year":"1995","unstructured":"Alhambra, C., Luque, F.J. and Orozco, M., J. Phys. Chem., 99 (1995) 3084.","journal-title":"J. Phys. Chem."},{"key":"CR39","volume-title":"MOPETE\/MOPFIT Computer Program","author":"F.J. Luque","year":"1995","unstructured":"Luque, F.J. and Orozco, M., MOPETE\/MOPFIT Computer Program, University of Barcelona, Barcelona, Spain, 1995."},{"key":"CR40","unstructured":"Stewart, J.J.P., MOPAC93, Rev. 2, Fujitsu Ltd., 1993"},{"key":"CR41","unstructured":"Peterson, M. and Poirier, R., MONSTERGAUSS, University of Toronto, Toronto, ON, Canada, version modified by Cammi, R., Bonaccorsi, R. and Tomasi, J., 1987, and by Luque, F.J. and Orozco, M., 1994."},{"key":"CR42","volume-title":"AMSOL v. 3.0, based on AMPAC v. 2.1, by Liotard, D.A. Healy, E.F. and Dewar, M.J.S.","author":"C.J. Cramer","year":"1992","unstructured":"Cramer, C.J., Lynh, G.C. and Truhlar, D.G., AMSOL v. 3.0, based on AMPAC v. 2.1, by Liotard, D.A. Healy, E.F. and Dewar, M.J.S., University of Minnesota, Minnecapolis, MN, U.S.A., 1992."},{"key":"CR43","unstructured":"Pullman, B., In Bergmann, E.D. (Ed.) Jerusalem Symposia on Quantum Chemistry and Biochemistry, Vol. 2, Jerusalem, Israel, 1970, p. 292."},{"key":"CR44","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/0166-1280(93)90065-J","volume":"279","author":"M. Nonella","year":"1993","unstructured":"Nonella, M., H\u00e4nggi, G. and Dubler, E., J. Mol. Struct. (THEO-CHEM). 279 (1993) 173.","journal-title":"J. Mol. Struct. (THEO-CHEM)"},{"key":"CR45","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1007\/BF02293121","volume":"6","author":"J. Sponer","year":"1995","unstructured":"Sponer, J. and Leszczynski, J., Struct. Chem., 6 (1995) 281.","journal-title":"Struct. Chem."},{"key":"CR46","doi-asserted-by":"crossref","first-page":"4776","DOI":"10.1021\/ja00013a010","volume":"113","author":"M.W. Wong","year":"1991","unstructured":"Wong, M.W., Frisch, M.J. and Wiberg, K.B., J. Am. Chem. Soc., 113 (1991) 4776.","journal-title":"J. Am. Chem. Soc."},{"key":"CR47","doi-asserted-by":"crossref","unstructured":"Lichtenberg, D., Bergmann, F. and Neiman, Z., J. Chem. Soc., C (1971) 1676.","DOI":"10.1039\/j39710001676"},{"key":"CR48","doi-asserted-by":"crossref","first-page":"6095","DOI":"10.1021\/ic00078a030","volume":"32","author":"G. H\u00e4nggi","year":"1993","unstructured":"H\u00e4nggi, G., Schmalle, H. and Dubler, E., Inorg. Chem., 32 (1993) 6095.","journal-title":"Inorg. Chem."},{"key":"CR49","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1107\/S0108270193008832","volume":"50","author":"G. H\u00e4nggi","year":"1994","unstructured":"H\u00e4nggi, G., Schmalle, H. and Dubler, E., Acta Crystallogr., C50 (1994) 388.","journal-title":"Acta Crystallogr., C"},{"key":"CR50","doi-asserted-by":"crossref","first-page":"598","DOI":"10.1021\/ja01488a025","volume":"82","author":"F. Bergmann","year":"1960","unstructured":"Bergmann, F., Kwietny, H., Levin, G. and Brown, D.J., J. Am. Chem. Soc., 82 (1960) 598.","journal-title":"J. Am. Chem. Soc."},{"key":"CR51","doi-asserted-by":"crossref","first-page":"672","DOI":"10.1016\/0005-2744(76)90316-8","volume":"429","author":"F. Bergmann","year":"1976","unstructured":"Bergmann, F. and Levene, L., Biochim. Biophys. Acta, 429 (1976) 672.","journal-title":"Biochim. Biophys. Acta"},{"key":"CR52","first-page":"1","volume":"22","author":"E.I. Stiefel","year":"1977","unstructured":"Stiefel, E.I., Prog. Inorg. Chem. 22 (1977) 1.","journal-title":"Prog. Inorg. Chem."},{"key":"CR53","doi-asserted-by":"crossref","first-page":"601","DOI":"10.1002\/jhet.5570220303","volume":"22","author":"K. Robins","year":"1985","unstructured":"Robins, K., Revankar, G.R., O'Brien, D.E., Springer, R.H., Novinson, T., Albert, A., Senga, K., Miller, J.P. and Streeter, D.G., J. Heterocycl. Chem., 22 (1985) 601.","journal-title":"J. Heterocycl. Chem."},{"key":"CR54","doi-asserted-by":"crossref","first-page":"23724","DOI":"10.1016\/S0021-9258(18)54343-X","volume":"266","author":"R.B. McWhirther","year":"1991","unstructured":"McWhirther, R.B. and Hille, R., J. Biol. Chem., 266 (1991) 23724.","journal-title":"J. Biol. Chem."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/BF00134177.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/BF00134177\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/BF00134177","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,6,27]],"date-time":"2021-06-27T09:49:05Z","timestamp":1624787345000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/BF00134177"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1996,12]]},"references-count":54,"journal-issue":{"issue":"6","published-print":{"date-parts":[[1996,12]]}},"alternative-id":["BF00134177"],"URL":"https:\/\/doi.org\/10.1007\/bf00134177","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[1996,12]]}}}