{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,15]],"date-time":"2025-12-15T13:45:01Z","timestamp":1765806301390,"version":"3.41.0"},"reference-count":44,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[1998,7,1]],"date-time":"1998-07-01T00:00:00Z","timestamp":899251200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[1998,7,1]],"date-time":"1998-07-01T00:00:00Z","timestamp":899251200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[1998,7]]},"DOI":"10.1023\/a:1008039000355","type":"journal-article","created":{"date-parts":[[2002,12,22]],"date-time":"2002-12-22T12:45:23Z","timestamp":1040561123000},"page":"325-333","source":"Crossref","is-referenced-by-count":12,"title":["Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase"],"prefix":"10.1007","volume":"12","author":[{"given":"Andrey A.","family":"Bliznyuk","sequence":"first","affiliation":[]},{"given":"Jill E.","family":"Gready","sequence":"additional","affiliation":[]}],"member":"297","reference":[{"key":"165822_CR1","doi-asserted-by":"crossref","first-page":"240","DOI":"10.1016\/S0959-440X(94)90315-8","volume":"4","author":"P.A. Kollman","year":"1994","unstructured":"Kollman, P.A., Curr. Opin. Struct. Biol., 4(1994) 240.","journal-title":"Curr. Opin. Struct. Biol."},{"key":"165822_CR2","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1093\/protein\/7.3.385","volume":"7","author":"J. Aqvist","year":"1994","unstructured":"Aqvist, J., Medina, C. and Samuelsson, J.-E., Protein Eng., 7 (1994) 385.","journal-title":"Protein Eng."},{"key":"165822_CR3","doi-asserted-by":"crossref","first-page":"1587","DOI":"10.1002\/(SICI)1096-987X(19961115)17:14<1587::AID-JCC1>3.0.CO;2-H","volume":"17","author":"J. Aqvist","year":"1996","unstructured":"Aqvist, J., J. Comput. Chem. 17 (1996) 1587.","journal-title":"J. Comput. Chem."},{"key":"165822_CR4","doi-asserted-by":"crossref","first-page":"10667","DOI":"10.1021\/j100026a034","volume":"99","author":"H.A. Carlson","year":"1995","unstructured":"Carlson, H.A. and Jorgensen, W.L., J. Phys. Chem., 99 (1995) 10667.","journal-title":"J. Phys. Chem."},{"key":"165822_CR5","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1093\/protein\/10.1.23","volume":"10","author":"A-D. Gorse","year":"1997","unstructured":"Gorse, A-D. and Gready, J.E., Prot. Eng., 10 (1997) 23.","journal-title":"Prot. Eng."},{"key":"165822_CR6","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1146\/annurev.bb.19.060190.001505","volume":"19","author":"K.A. Sharp","year":"1990","unstructured":"Sharp, K.A. and Honig, B., Ann. Rev. Biophys. Biophys. Chem., 19 (1990) 301.","journal-title":"Ann. Rev. Biophys. Biophys. Chem."},{"key":"165822_CR7","doi-asserted-by":"crossref","first-page":"1101","DOI":"10.1021\/j100108a002","volume":"97","author":"B. Honig","year":"1993","unstructured":"Honig, B., Sharp, K. and Yang, A., J. Phys. Chem., 97 (1993) 1101.","journal-title":"J. Phys. Chem."},{"key":"165822_CR8","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1016\/S0959-440X(94)90314-X","volume":"4","author":"K. Sharp","year":"1994","unstructured":"Sharp, K., Curr. Opin. Struct. Biol., 4 (1994) 234.","journal-title":"Curr. Opin. Struct. Biol."},{"key":"165822_CR9","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1002\/jcc.540160407","volume":"16","author":"J. Shen","year":"1995","unstructured":"Shen, J. and Quiocho F.A., J. Comput. Chem., 16 (1995) 445.","journal-title":"J. Comput. Chem."},{"key":"165822_CR10","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1016\/S0959-440X(96)80081-9","volume":"6","author":"P. Bamborough","year":"1996","unstructured":"Bamborough, P. and Cohen F.E., Curr. Opin. Struct. Biol., 6 (1996) 236.","journal-title":"Curr. Opin. Struct. Biol."},{"key":"165822_CR11","doi-asserted-by":"crossref","first-page":"402","DOI":"10.1016\/S0959-440X(96)80061-3","volume":"6","author":"T. Lengauer","year":"1996","unstructured":"Lengauer, T. and Rarey, M., Curr. Opin. Struct. Biol., 6 (1996) 402.","journal-title":"Curr. Opin. Struct. Biol."},{"key":"165822_CR12","doi-asserted-by":"crossref","first-page":"78","DOI":"10.1016\/0263-7855(96)00030-6","volume":"14","author":"S.L. Lin","year":"1996","unstructured":"Lin, S.L. and Nussinov R., J. Mol. Graph., 14 (1996) 78.","journal-title":"J. Mol. Graph."},{"key":"165822_CR13","first-page":"459","volume":"248","author":"D. Fischer","year":"1995","unstructured":"Fischer, D., Lin, S.L., Wolfson, H.L. and Nussinov, R., J.Mol. Biol., 248 (1995) 459.","journal-title":"J.Mol. Biol."},{"key":"165822_CR14","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1093\/protein\/5.1.69","volume":"5","author":"N. Kasinos","year":"1992","unstructured":"Kasinos, N., Lilley, G.A., Subbarao, N. and Haneel, I., Prot. Eng., 5 (1992) 69.","journal-title":"Prot. Eng."},{"key":"165822_CR15","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1002\/pro.5560060302","volume":"6","author":"J. Ruppert","year":"1997","unstructured":"Ruppert, J., Welch, W. and Jain, A.N., Protein Science, 6 (1997), 524.","journal-title":"Protein Science"},{"key":"165822_CR16","doi-asserted-by":"crossref","first-page":"2195","DOI":"10.1073\/pnas.89.6.2195","volume":"89","author":"E. Katchalski-Katzir","year":"1992","unstructured":"Katchalski-Katzir, E., Shariv, I., Eisenstein, M., Friesem, A.A., Aflalo, C. and Vakser, I.A., Proc. Natl. Acad. Sci. USA, 89 (1992) 2195.","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"165822_CR17","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1002\/prot.340200405","volume":"20","author":"I.A. Vakser","year":"1994","unstructured":"Vakser, I.A. and Aflalo, C., Proteins, 20 (1994) 320.","journal-title":"Proteins"},{"key":"165822_CR18","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1093\/protein\/7.3.359","volume":"7","author":"R.W. Harrison","year":"1994","unstructured":"Harrison, R.W., Kourinov, I.V. and Andrews. L.C., Prot. Eng., 7 (1994) 359.","journal-title":"Prot. Eng."},{"key":"165822_CR19","doi-asserted-by":"crossref","first-page":"14506","DOI":"10.1021\/j100039a044","volume":"99","author":"A.A. Bliznyuk","year":"1995","unstructured":"Bliznyuk, A.A. and Gready, J.E., J. Phys. Chem., 99 (1995) 14506.","journal-title":"J. Phys. Chem."},{"key":"165822_CR20","volume-title":"Numerical methods for unconstrained optimization and nonlinear equations","author":"J.E. Dennis Jr.","year":"1983","unstructured":"Dennis, J.E., Jr. and Schnabel, R.B., Numerical methods for unconstrained optimization and nonlinear equations, Prentice Hall Inc., New York, 1983."},{"key":"165822_CR21","unstructured":"DelPhi program, Biosym Technologies version 2.5., 1993."},{"key":"165822_CR22","first-page":"1664","volume":"110","author":"W.L. Jorgensen","year":"1988","unstructured":"Jorgensen, W.L. and Tirado-Rives, J., J. Am. Chem. Soc., 110 (1988) 1664.","journal-title":"J. Am. Chem. Soc."},{"key":"165822_CR23","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"W.D. Cornell","year":"1995","unstructured":"Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz., K.M. Jr., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Calwell, J.W. and Kollman, P.A., J. Am. Chem. Soc., 117 (1995) 5179.","journal-title":"J. Am. Chem. Soc."},{"key":"165822_CR24","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1016\/S0022-2836(77)80200-3","volume":"112","author":"F.C. Bernstein","year":"1977","unstructured":"Bernstein, F.C., Koetzle, T.F., Williams, G.J.B., Meyer, E.F. Jr., Brice, M.D., Rodgers, J.D., Kennard, O., Shimanouchi, T. and Tasumi, M., J. Mol. Biol., 112 (1977) 535.","journal-title":"J. Mol. Biol."},{"key":"165822_CR25","doi-asserted-by":"crossref","first-page":"9467","DOI":"10.1021\/bi00492a021","volume":"29","author":"J.F. Davies II","year":"1990","unstructured":"Davies II, J.F., Delcamp, T.J., Prendergast, N.J., Ashford, V.A., Freisheim, J.H. and Kraut, J., Biochemistry, 29 (1990) 9467.","journal-title":"Biochemistry"},{"key":"165822_CR26","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1111\/j.1432-1033.1988.tb14108.x","volume":"174","author":"C. Oefner","year":"1988","unstructured":"Oefner, C., D'Arcy, A. and Winkler, F.K., Eur. J. Biochem., 174 (1988) 377.","journal-title":"Eur. J. Biochem."},{"key":"165822_CR27","doi-asserted-by":"crossref","first-page":"11690","DOI":"10.1021\/bi00037a006","volume":"34","author":"W.D. Morgan","year":"1995","unstructured":"Morgan, W.D., Birdsall, B., Polshakov, V.I., Sali, D., Kompis, I. and Feeney, J., Biochemistry 34 (1995) 11690.","journal-title":"Biochemistry"},{"key":"165822_CR28","doi-asserted-by":"crossref","first-page":"13650","DOI":"10.1016\/S0021-9258(18)33497-5","volume":"257","author":"J.T. Bolin","year":"1982","unstructured":"Bolin, J.T., Filman, D.J., Matthews, D.A., Hamlin, R.C. and Kraut, J., J. Biol. Chem., 257 (1982) 13650.","journal-title":"J. Biol. Chem."},{"key":"165822_CR29","doi-asserted-by":"crossref","first-page":"7264","DOI":"10.1021\/bi00147a009","volume":"31","author":"M.A. McTigue","year":"1992","unstructured":"McTigue, M.A., Davies II, J.F., Kaufman, B.T., Xuong, N-H. and Kraut, J., Biochemistry, 31 (1992) 7264.","journal-title":"Biochemistry"},{"key":"165822_CR30","doi-asserted-by":"crossref","first-page":"2710","DOI":"10.1021\/bi00008a039","volume":"34","author":"V.M. Reyes","year":"1995","unstructured":"Reyes, V.M., Sawaya, M.R., Brown, K.A. and Kraut, J., Biochemistry, 34 (1995) 2710.","journal-title":"Biochemistry"},{"key":"165822_CR31","doi-asserted-by":"crossref","first-page":"3263","DOI":"10.1021\/bi00465a018","volume":"29","author":"C. Bystroff","year":"1990","unstructured":"Bystroff, C., Oatley, S.J. and Kraut, J., Biochemistry, 29 (1990) 3263.","journal-title":"Biochemistry"},{"key":"165822_CR32","doi-asserted-by":"crossref","first-page":"915","DOI":"10.1016\/S0969-2126(94)00093-X","volume":"2","author":"J.N. Champness","year":"1994","unstructured":"Champness, J.N., Achari, A., Ballantine, S.P., Bryant, P.K., Delves, C.D. and Stammers, D.K., Structure, 2 (1994) 915.","journal-title":"Structure"},{"key":"165822_CR33","doi-asserted-by":"crossref","first-page":"2227","DOI":"10.1021\/bi00222a028","volume":"30","author":"C. Bystroff","year":"1991","unstructured":"Bystroff, C. and Kraut, J., Biochemistry, 30 (1991) 2227.","journal-title":"Biochemistry"},{"key":"165822_CR34","unstructured":"Insight II, version 95, October 1995. San Diego: Biosym\/MSI, 1995."},{"key":"165822_CR35","doi-asserted-by":"crossref","first-page":"3724","DOI":"10.1021\/bi00011a030","volume":"34","author":"M.T.G. Ivery","year":"1995","unstructured":"Ivery, M.T.G. and Gready, J.E., Biochemistry, 34 (1995) 3724.","journal-title":"Biochemistry"},{"key":"165822_CR36","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1002\/jcc.540050204","volume":"5","author":"U.C. Singh","year":"1984","unstructured":"Singh, U.C. and Kollman, P.A., J. Comput. Chem., 5 (1984) 129.","journal-title":"J. Comput. Chem."},{"key":"165822_CR37","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1002\/jcc.540110404","volume":"11","author":"B.H. Besler","year":"1990","unstructured":"Besler, B.H., Merz, K.M., Jr. and Kollman, P.A., J. Comput. Chem., 11 (1990) 431.","journal-title":"J. Comput. Chem."},{"key":"165822_CR38","volume-title":"Gaussian 94 (Revision C.2)","author":"M.J. Frisch","year":"1995","unstructured":"Gaussian 94 (Revision C.2), Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Keith, T.A., Peterson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V.G., Ortiz, J.V., Foresman, J.B., Cioslowski, J., Stefanov, B.B., Nanayakkara, A., Challacombe, M., Peng, C.Y., Ayala, P.Y., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J., Binkley, J.S., Defrees, D.J., Baker, J., Stewart, J.P., Head-Gordon, M., Gonzalez, C. and Pople, J.A., Gaussian, Inc., Pittsburgh P.A., 1995."},{"key":"165822_CR39","doi-asserted-by":"crossref","first-page":"2810","DOI":"10.1021\/ja00008a002","volume":"113","author":"J. Pranto","year":"1991","unstructured":"Pranto, J., Wiershke, S.G. and Jorgensen, W., J. Am. Chem. Soc., 113 (1991) 2810.","journal-title":"J. Am. Chem. Soc."},{"key":"165822_CR40","volume-title":"Computer modelling of chemical reactions in enzymes and solutions","author":"A. Warshel","year":"1991","unstructured":"Warshel, A. Computer modelling of chemical reactions in enzymes and solutions, John Wiley and Sons, Inc., New York, 1991."},{"key":"165822_CR41","doi-asserted-by":"crossref","first-page":"586","DOI":"10.1021\/bi962337c","volume":"36","author":"M.R. Sawaya","year":"1997","unstructured":"Sawaya, M.R. and Kraut, J., Biochemistry, 36 (1997) 586.","journal-title":"Biochemistry"},{"key":"165822_CR42","first-page":"349","volume-title":"Computer Simulation of Biomolecular Systems","author":"T.P Straatsma","year":"1993","unstructured":"Straatsma, T.P, Zacharias, M. and McCammon, J.A., In: van Gunsteren, W.F., Weiner, P.K. and Wilkinson, A.J. (Eds.) Computer Simulation of Biomolecular Systems, Vol. 2, ESCOM, Leiden, 1993, pp. 349\u2013367."},{"key":"165822_CR43","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1006\/jmbi.1995.0286","volume":"249","author":"C. Klein","year":"1995","unstructured":"Klein, C., Chen, P., Arevalo, J.H., Stura, E.A., Marolewski, A., Warren, M.S., Benkovic, S.J. and Wilson, I.A., J. Mol. Biol., 249 (1995) 153.","journal-title":"J. Mol. Biol."},{"key":"165822_CR44","doi-asserted-by":"crossref","first-page":"1018","DOI":"10.1038\/nsb1195-1018","volume":"2","author":"N. Narayana","year":"1995","unstructured":"Narayana, N., Matthews, D.A., Howell, E.E. and Xuong, N., Nature Struct. Biol., 2 (1995) 1018.","journal-title":"Nature Struct. Biol."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1008039000355.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1023\/A:1008039000355\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1008039000355.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,5]],"date-time":"2025-06-05T11:40:22Z","timestamp":1749123622000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1023\/A:1008039000355"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1998,7]]},"references-count":44,"journal-issue":{"issue":"4","published-print":{"date-parts":[[1998,7]]}},"alternative-id":["165822"],"URL":"https:\/\/doi.org\/10.1023\/a:1008039000355","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"type":"print","value":"0920-654X"},{"type":"electronic","value":"1573-4951"}],"subject":[],"published":{"date-parts":[[1998,7]]}}}