{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,16]],"date-time":"2023-10-16T14:35:10Z","timestamp":1697466910462},"reference-count":65,"publisher":"Springer Science and Business Media LLC","issue":"2","license":[{"start":{"date-parts":[[2005,2,1]],"date-time":"2005-02-01T00:00:00Z","timestamp":1107216000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2005,2]]},"DOI":"10.1007\/s10822-005-2998-9","type":"journal-article","created":{"date-parts":[[2005,6,27]],"date-time":"2005-06-27T15:28:10Z","timestamp":1119886090000},"page":"123-136","source":"Crossref","is-referenced-by-count":4,"title":["5,10-Methylene-5,6,7,8-tetrahydrofolate conformational transitions upon binding to thymidylate synthase: molecular mechanics and continuum solvent studies"],"prefix":"10.1007","volume":"19","author":[{"given":"Adam","family":"Jarmu\u0142a","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Piotr","family":"Cieplak","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"William R.","family":"Montfort","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","reference":[{"key":"2998_CR1","first-page":"277","volume":"1","author":"A.L. Pogolotti Jr.","year":"1977","journal-title":"Bioorg. Chem."},{"key":"2998_CR2","first-page":"345","volume-title":"Chemistry and Biochemistry of Folates","author":"D.V. Santi","year":"1984"},{"key":"2998_CR3","doi-asserted-by":"crossref","first-page":"721","DOI":"10.1146\/annurev.bi.64.070195.003445","volume":"64","author":"C.W. Carreras","year":"1995","journal-title":"Annu. Rev. Biochem."},{"key":"2998_CR4","doi-asserted-by":"crossref","first-page":"367","DOI":"10.18388\/abp.1995_4891","volume":"42","author":"L.W. Hardy","year":"1995","journal-title":"Acta Biochim. Pol."},{"key":"2998_CR5","doi-asserted-by":"crossref","first-page":"4585","DOI":"10.1021\/bi962936j","volume":"36","author":"D.C. Hyatt","year":"1997","journal-title":"Biochemistry"},{"key":"2998_CR6","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1016\/S0163-7258(97)00099-5","volume":"76","author":"W.R. Montfort","year":"1997","journal-title":"Pharmacol. Ther."},{"key":"2998_CR7","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1021\/bi020598i","volume":"42","author":"R.M. Stroud","year":"2003","journal-title":"Biochemistry"},{"key":"2998_CR8","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1021\/bi020599a","volume":"42","author":"J.S. Finer-Moore","year":"2003","journal-title":"Biochemistry"},{"key":"2998_CR9","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1126\/science.1072113","volume":"297","author":"H. Myllykallio","year":"2002","journal-title":"Science"},{"key":"2998_CR10","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1111\/j.1749-6632.1971.tb31155.x","volume":"186","author":"S.S. Cohen","year":"1971","journal-title":"Ann. NY Acad. Sci."},{"key":"2998_CR11","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1016\/0959-440X(93)90149-F","volume":"3","author":"S.E. Ealick","year":"1993","journal-title":"Curr. Opin. Struct. Biol."},{"key":"2998_CR12","first-page":"170","volume-title":"Topics in Molecular Pharmacology.","author":"C.A. Lewis Jr.","year":"1981"},{"key":"2998_CR13","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1007\/978-1-4613-2563-5_7","volume-title":"Experimental and Clinical Progress in Cancer Chemotherapy","author":"A.L. Jackman","year":"1985"},{"key":"2998_CR14","doi-asserted-by":"crossref","first-page":"15086","DOI":"10.1021\/bi00254a018","volume":"33","author":"J.W. Eckstein","year":"1994","journal-title":"Biochemistry"},{"key":"2998_CR15","doi-asserted-by":"crossref","first-page":"10835","DOI":"10.1021\/bi00500a017","volume":"29","author":"W. Rode","year":"1990","journal-title":"Biochemistry"},{"key":"2998_CR16","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0167-4838(95)00219-7","volume":"1293","author":"J.M. Dzik","year":"1996","journal-title":"Biochim. Biophys. Acta"},{"key":"2998_CR17","first-page":"6117","volume":"55","author":"G.K. Smith","year":"1995","journal-title":"Cancer Res."},{"key":"2998_CR18","first-page":"167","volume-title":"Anticancer Drug Development","author":"P. Beale","year":"1999"},{"key":"2998_CR19","doi-asserted-by":"crossref","first-page":"509","DOI":"10.1007\/s002800050422","volume":"37","author":"S. Webber","year":"1996","journal-title":"Cancer Chemother. Pharmacol."},{"key":"2998_CR20","first-page":"183","volume-title":"Anticancer Drug Development","author":"C. Shih","year":"1999"},{"key":"2998_CR21","doi-asserted-by":"crossref","first-page":"1445","DOI":"10.1126\/science.8451640","volume":"259","author":"B.K. Shoichet","year":"1993","journal-title":"Science"},{"key":"2998_CR22","doi-asserted-by":"crossref","first-page":"2112","DOI":"10.1021\/jm9900016","volume":"42","author":"M.P. Costi","year":"1999","journal-title":"J. Med. Chem."},{"key":"2998_CR23","doi-asserted-by":"crossref","first-page":"1607","DOI":"10.1021\/bi9815896","volume":"38","author":"T.J. Stout","year":"1999","journal-title":"Biochemistry"},{"key":"2998_CR24","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1016\/S1074-5521(99)80077-5","volume":"6","author":"D. Tondi","year":"1999","journal-title":"Chem. Biol."},{"key":"2998_CR25","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1016\/S0925-4439(02)00083-2","volume":"1587","author":"M.P. Costi","year":"2002","journal-title":"Biochim. Biophys. Acta-Mol. Basis Dis."},{"key":"2998_CR26","doi-asserted-by":"crossref","first-page":"3006","DOI":"10.1016\/S0021-9258(19)76419-9","volume":"236","author":"K.-R. Hartman","year":"1958","journal-title":"J. Biol. Chem."},{"key":"2998_CR27","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0079-6603(08)60783-7","volume":"4","author":"C. Heidelberger","year":"1965","journal-title":"Prog. Nucl. Acid Res. Mol. Biol."},{"key":"2998_CR28","doi-asserted-by":"crossref","first-page":"9401","DOI":"10.1021\/ja981844+","volume":"120","author":"J. Srinivasan","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"2998_CR29","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1002\/(SICI)1097-0134(19980901)32:4<399::AID-PROT1>3.0.CO;2-C","volume":"32","author":"Y.N. Vorobjev","year":"1998","journal-title":"Proteins: Struct. Funct. Genet."},{"key":"2998_CR30","doi-asserted-by":"crossref","first-page":"10629","DOI":"10.1021\/ja981307p","volume":"120","author":"B. Jayaram","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"2998_CR31","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"P.A. Kollman","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"2998_CR32","doi-asserted-by":"crossref","first-page":"6977","DOI":"10.1021\/bi00482a005","volume":"29","author":"J. Finer-Moore","year":"1990","journal-title":"Biochemistry"},{"key":"2998_CR33","doi-asserted-by":"crossref","first-page":"923","DOI":"10.1016\/0022-2836(90)90346-N","volume":"214","author":"D.A. Matthews","year":"1990","journal-title":"J. Mol. Biol."},{"key":"2998_CR34","doi-asserted-by":"crossref","first-page":"5527","DOI":"10.1021\/bi00591a041","volume":"18","author":"M. Poe","year":"1979","journal-title":"Biochemistry"},{"key":"2998_CR35","doi-asserted-by":"crossref","first-page":"6114","DOI":"10.1021\/ja00514a041","volume":"101","author":"E.E. Tamelen","year":"1979","journal-title":"J. Am. Chem. Soc."},{"key":"2998_CR36","doi-asserted-by":"crossref","first-page":"8606","DOI":"10.1021\/bi00400a017","volume":"26","author":"D.V. Santi","year":"1987","journal-title":"Biochemistry"},{"key":"2998_CR37","doi-asserted-by":"crossref","first-page":"937","DOI":"10.1016\/0022-2836(90)90347-O","volume":"214","author":"D.A. Matthews","year":"1990","journal-title":"J. Mol. Biol."},{"key":"2998_CR38","doi-asserted-by":"crossref","first-page":"4212","DOI":"10.1021\/bi961794q","volume":"36","author":"H.T. Spencer","year":"1997","journal-title":"Biochemistry"},{"key":"2998_CR39","doi-asserted-by":"crossref","first-page":"4851","DOI":"10.1021\/ja00122a015","volume":"117","author":"S. Eldin","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"2998_CR40","unstructured":"Arendall, B. and Montfort, W.R., in press"},{"key":"2998_CR41","unstructured":"Insight II version 2.2.0, Biosym Technologies (1993), San Diego, CA"},{"key":"2998_CR42","volume-title":"AMBER 6","author":"D.A. Case","year":"1999"},{"key":"2998_CR43","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","volume":"117","author":"W.D. Cornell","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"2998_CR44","doi-asserted-by":"crossref","first-page":"5757","DOI":"10.1063\/1.443732","volume":"77","author":"W.L. Jorgensen","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2998_CR45","doi-asserted-by":"crossref","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"U. Essmann","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2998_CR46","doi-asserted-by":"crossref","first-page":"8345","DOI":"10.1063\/1.465608","volume":"99","author":"D.M. York","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2998_CR47","unstructured":"Gaussian 98 (Revision A.1), Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, Jr., 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., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., 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. and Pople, J.A., Gaussian, Inc., Pittsburgh PA, 1998"},{"key":"2998_CR48","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"C.I. Bayly","year":"1993","journal-title":"J. Phys. Chem."},{"key":"2998_CR49","doi-asserted-by":"crossref","first-page":"1357","DOI":"10.1002\/jcc.540161106","volume":"16","author":"P. Cieplak","year":"1995","journal-title":"J. Comput. Chem."},{"key":"2998_CR50","doi-asserted-by":"crossref","first-page":"1101","DOI":"10.1021\/j100108a002","volume":"97","author":"B. Honig","year":"1993","journal-title":"J. Phys. Chem."},{"key":"2998_CR51","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1146\/annurev.bb.19.060190.001505","volume":"19","author":"K.A. Sharp","year":"1990","journal-title":"Annu. Rev. Biophys. Biophys. Chem."},{"key":"2998_CR52","doi-asserted-by":"crossref","first-page":"1144","DOI":"10.1126\/science.7761829","volume":"268","author":"B. Honig","year":"1995","journal-title":"Science"},{"key":"2998_CR53","doi-asserted-by":"crossref","first-page":"6127","DOI":"10.1021\/ja00172a038","volume":"112","author":"W.C. Still","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"2998_CR54","doi-asserted-by":"crossref","first-page":"9571","DOI":"10.1021\/jp982007x","volume":"102","author":"B. Jayaram","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"2998_CR55","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.1021\/j100058a043","volume":"98","author":"D. Sitkoff","year":"1994","journal-title":"J. Phys. Chem."},{"key":"2998_CR56","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1002\/(SICI)1097-0282(199603)38:3<305::AID-BIP4>3.0.CO;2-Y","volume":"38","author":"M.F. Sanner","year":"1996","journal-title":"Biopolymers"},{"key":"2998_CR57","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1007\/s002140050460","volume":"101","author":"J. Srinivasan","year":"1999","journal-title":"Theor. Chem. Acc."},{"key":"2998_CR58","doi-asserted-by":"crossref","first-page":"3005","DOI":"10.1021\/jp961992r","volume":"101","author":"D. Qiu","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"2998_CR59","doi-asserted-by":"crossref","first-page":"1190","DOI":"10.1021\/jp962156k","volume":"101","author":"S.R. Edinger","year":"1997","journal-title":"J. Chem. Phys. B"},{"key":"2998_CR60","doi-asserted-by":"crossref","first-page":"3765","DOI":"10.1021\/jp984440c","volume":"103","author":"B.N. Dominy","year":"1999","journal-title":"J. Phys. Chem. B"},{"key":"2998_CR61","doi-asserted-by":"crossref","first-page":"9620","DOI":"10.1021\/ja00074a030","volume":"115","author":"W.D. Cornell","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"2998_CR62","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1002\/jcc.540160211","volume":"16","author":"A.E. Howard","year":"1995","journal-title":"J. Comput. Chem."},{"key":"2998_CR63","volume-title":"Aromaticity and Antiaromaticity: Electronic and Structural Aspects","author":"V.I. Minkin","year":"1994"},{"key":"2998_CR64","doi-asserted-by":"crossref","first-page":"13893","DOI":"10.1021\/bi9810510","volume":"37","author":"C.R. Sage","year":"1998","journal-title":"Biochemistry"},{"key":"2998_CR65","unstructured":"Jarmu\u0142a, A., Cieplak, P. and Montfort, W.R., in press"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-005-2998-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-005-2998-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-005-2998-9","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,7,12]],"date-time":"2021-07-12T09:04:41Z","timestamp":1626080681000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-005-2998-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2005,2]]},"references-count":65,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2005,2]]}},"alternative-id":["2998"],"URL":"https:\/\/doi.org\/10.1007\/s10822-005-2998-9","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2005,2]]}}}