{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,9]],"date-time":"2025-11-09T07:25:46Z","timestamp":1762673146060},"reference-count":31,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[1997,5,1]]},"DOI":"10.1021\/ci960483j","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T05:10:41Z","timestamp":1027660241000},"page":"562-568","source":"Crossref","is-referenced-by-count":52,"title":["A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase:\u2009 1. Quantum Chemical Study of the First Reaction Step"],"prefix":"10.1021","volume":"37","author":[{"given":"Ji\u0159\u00ed","family":"Damborsk\u00fd","sequence":"first","affiliation":[{"name":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michal","family":"Kut\u00fd","sequence":"additional","affiliation":[{"name":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Miroslav","family":"N\u011bmec","sequence":"additional","affiliation":[{"name":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jaroslav","family":"Ko\u010da","sequence":"additional","affiliation":[{"name":"Laboratory of Biomolecular Structure and Dynamics and Department of Organic Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, 611 37 Brno, Czech Republic, and Department of Microbiology, Faculty of Science, Masaryk University, Tvrd\u00e9ho 14, 602 00 Brno, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[1997,5,27]]},"reference":[{"key":"ci960483jb00001\/ci960483jb00001_1","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1126\/science.7444456","volume":"211","author":"Alexander M","year":"1981","journal-title":"Science"},{"key":"ci960483jb00002\/ci960483jb00002_1","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1007\/BF01569669","volume":"12","author":"Providenti M. A.","year":"1993","journal-title":"J. Industrial Microbiol."},{"key":"ci960483jb00003\/ci960483jb00003_1","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1080\/10629369608031704","volume":"5","author":"Damborsk\u00fd J","year":"1996","journal-title":"SAR QSAR Environ. Res."},{"key":"ci960483jb00004\/ci960483jb00004_1","doi-asserted-by":"crossref","unstructured":"Damborsk\u00fd, J.; Manov\u00e1, K.; Kut\u00fd, M. InBiodegradability Prediction; Peijnenburg W. J. G. M., Damborsk\u00fd, J., Eds.; Kluwer Academic Publishers:\u2009 Dordrecht, 1996; Chapter 8, p 75.","DOI":"10.1007\/978-94-011-5686-8_8"},{"key":"ci960483jb00005\/ci960483jb00005_1","doi-asserted-by":"crossref","first-page":"894","DOI":"10.1021\/jm00165a001","volume":"33","author":"Cohen N. C.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci960483jb00006\/ci960483jb00006_1","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1007\/BF00125374","volume":"8","author":"Paulsen M. D.","year":"1994","journal-title":"J. Comput.-Aid. Mol. Design"},{"key":"ci960483jb00007\/ci960483jb00007_1","volume-title":"3D QSAR in Drug Design","author":"Kubinyi H.","year":"1993"},{"key":"ci960483jb00008\/ci960483jb00008_1","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1093\/protein\/6.2.133","volume":"6","author":"Mulholland A. J.","year":"1993","journal-title":"Prot. Engineer."},{"key":"ci960483jb00009\/ci960483jb00009_1","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1128\/aem.49.3.673-677.1985","volume":"49","author":"Janssen D. B.","year":"1985","journal-title":"Appl. Environ. Microbiol."},{"key":"ci960483jb00010\/ci960483jb00010_1","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1128\/jb.163.2.635-639.1985","volume":"163","author":"Keuning S.","year":"1985","journal-title":"J. Bacteriol."},{"key":"ci960483jb00011\/ci960483jb00011_1","doi-asserted-by":"crossref","first-page":"6799","DOI":"10.1128\/jb.171.12.6791-6799.1989","volume":"171","author":"Janssen D. B.","year":"1989","journal-title":"J. Bacteriol."},{"key":"ci960483jb00012\/ci960483jb00012_1","doi-asserted-by":"crossref","first-page":"1857","DOI":"10.1128\/aem.57.6.1853-1857.1991","volume":"57","author":"Tardif G.","year":"1991","journal-title":"Appl. Environ. Microbiol."},{"key":"ci960483jb00013\/ci960483jb00013_1","first-page":"1302","volume":"10","author":"Franken S. M.","year":"1991","journal-title":"EMBO J."},{"key":"ci960483jb00014\/ci960483jb00014_1","first-page":"872","volume":"232","author":"Verschueren K. H. G.","year":"1993","journal-title":"J. Mol. Biol."},{"key":"ci960483jb00015\/ci960483jb00015_1","first-page":"698","volume":"363","author":"Verschueren K. H. G.","year":"1993","journal-title":"Nature"},{"key":"ci960483jb00016\/ci960483jb00016_1","first-page":"9037","volume":"32","author":"Verschueren K. H. G.","year":"1993","journal-title":"Biochemistry"},{"key":"ci960483jb00017\/ci960483jb00017_1","doi-asserted-by":"crossref","first-page":"1247","DOI":"10.1021\/bi00171a026","volume":"33","author":"Pries F.","year":"1994","journal-title":"Biochemistry"},{"key":"ci960483jb00018\/ci960483jb00018_1","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1016\/0014-5793(94)01420-6","volume":"358","author":"Pries F.","year":"1995","journal-title":"FEBS Lett."},{"key":"ci960483jb00019\/ci960483jb00019_1","doi-asserted-by":"crossref","first-page":"10411","DOI":"10.1074\/jbc.270.18.10405","volume":"270","author":"Pries F.","year":"1995","journal-title":"J. Biol. Chem."},{"key":"ci960483jb00020\/ci960483jb00020_1","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1111\/j.1432-1033.1995.0403n.x","volume":"228","author":"Kennes C.","year":"1995","journal-title":"Eur. J. Biochem."},{"key":"ci960483jb00021\/ci960483jb00021_1","volume-title":"MOPAC Manual v 6.0","author":"Stewart J. J. P.","year":"1990"},{"key":"ci960483jb00022\/ci960483jb00022_1","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/S0097-8485(96)00004-6","volume":"21","author":"\u010cernohorsk\u00fd M.","year":"1997","journal-title":"Computers Chem."},{"key":"ci960483jb00023\/ci960483jb00023_1","doi-asserted-by":"crossref","first-page":"6410","DOI":"10.1128\/jb.175.20.6403-6410.1993","volume":"175","author":"Nagata Y.","year":"1993","journal-title":"J. Bacteriol."},{"key":"ci960483jb00024\/ci960483jb00024_1","first-page":"528","volume":"50","author":"Damborsk\u00fd J.","year":"1995","journal-title":"Biologia"},{"key":"ci960483jb00025\/ci960483jb00025_1","doi-asserted-by":"crossref","first-page":"10569","DOI":"10.1021\/ja00052a062","volume":"114","author":"Ford G. P.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ci960483jb00026\/ci960483jb00026_1","first-page":"2229","volume":"82","author":"Dewar M. J. S.","year":"1985","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ci960483jb00027\/ci960483jb00027_1","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1002\/jcc.540130605","volume":"13","author":"Alex A.","year":"1992","journal-title":"J. Comput. Chem."},{"key":"ci960483jb00028\/ci960483jb00028_1","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1016\/0959-440X(93)90205-Y","volume":"3","author":"Fersht A. R.","year":"1993","journal-title":"Curr. Opin. Struct. Biol."},{"key":"ci960483jb00029\/ci960483jb00029_1","doi-asserted-by":"crossref","first-page":"8094","DOI":"10.1021\/ja00260a029","volume":"109","author":"Bash P. A.","year":"1987","journal-title":"J. Am. Chem. Soc."},{"key":"ci960483jb00030\/ci960483jb00030_1","doi-asserted-by":"crossref","first-page":"5832","DOI":"10.1021\/bi00238a004","volume":"30","author":"Bash P. A.","year":"1991","journal-title":"Biochemistry"},{"key":"ci960483jb00031\/ci960483jb00031_1","doi-asserted-by":"crossref","first-page":"635","DOI":"10.1021\/ja00055a036","volume":"115","author":"Aqvist J.","year":"1993","journal-title":"J. Am. Chem. Soc."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci960483j","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,15]],"date-time":"2023-03-15T16:31:41Z","timestamp":1678897901000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci960483j"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1997,5,1]]},"references-count":31,"journal-issue":{"issue":"3","published-print":{"date-parts":[[1997,5,1]]}},"alternative-id":["10.1021\/ci960483j"],"URL":"https:\/\/doi.org\/10.1021\/ci960483j","relation":{},"ISSN":["0095-2338","1520-5142"],"issn-type":[{"value":"0095-2338","type":"print"},{"value":"1520-5142","type":"electronic"}],"subject":[],"published":{"date-parts":[[1997,5,1]]}}}