{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,19]],"date-time":"2025-10-19T15:25:58Z","timestamp":1760887558695},"reference-count":53,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2015,9,1]],"date-time":"2015-09-01T00:00:00Z","timestamp":1441065600000},"content-version":"tdm","delay-in-days":5601,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Comput. Chem."],"published-print":{"date-parts":[[2000,5]]},"DOI":"10.1002\/(sici)1096-987x(200005)21:7<515::aid-jcc2>3.0.co;2-5","type":"journal-article","created":{"date-parts":[[2004,11,14]],"date-time":"2004-11-14T04:32:40Z","timestamp":1100406760000},"page":"515-530","source":"Crossref","is-referenced-by-count":65,"title":["A ?quasi-flexible? automatic docking processing for studying stereoselective recognition mechanisms. Part I. Protocol validation"],"prefix":"10.1002","volume":"21","author":[{"given":"S.","family":"Alcaro","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"F.","family":"Gasparrini","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"O.","family":"Incani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S.","family":"Mecucci","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"D.","family":"Misiti","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M.","family":"Pierini","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"C.","family":"Villani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","reference":[{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.1","volume-title":"Chromatographic Separations of Stereoisomers","author":"Souter","year":"1985","unstructured":"(a) Chromatographic Separations of Stereoisomers; CRC Press: Boca Raton, 1985;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.2","series-title":"Chromatograph","volume-title":"Chromatographic Chiral Separations","volume":"40","author":"Zief","year":"1988","unstructured":"(b) ; Chromatographic Chiral Separations (Chromatographic Science Series, Vol. 40); Marcel Dekker: New York, 1988;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.3","volume-title":"Chiral Liquid Chromatography","author":"Lough","year":"1989","unstructured":"(c) Chiral Liquid Chromatography; Blackie & Sons: Glasgow, 1989;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.4","volume-title":"Chiral Separations by HPLC: Application to Pharmaceutical Compounds","author":"Krstulovic","year":"1989","unstructured":"(d) Chiral Separations by HPLC: Application to Pharmaceutical Compounds, Ellis Horwood: Chichester, 1989;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.5","volume-title":"Recent Advances in Chiral Separations","author":"Stevenson","year":"1990","unstructured":"(e) ; Recent Advances in Chiral Separations, Plenum: New York, 1990;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.6","volume-title":"Chromatographic Enantioseparations: Methods and Applications","author":"Allenmark","year":"1991","unstructured":"(f) Chromatographic Enantioseparations: Methods and Applications, Ellis Horwood: Chichester, 1991;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.7","series-title":"ACS Symposium","doi-asserted-by":"crossref","DOI":"10.1021\/bk-1991-0471","volume-title":"Chiral Separations by Liquid Chromatography","author":"Ahuja","year":"1991","unstructured":"(g) Chiral Separations by Liquid Chromatography, ACS Symposium Series: Washington, DC, 1991;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.8","volume-title":"A Practical Approach to Chiral Separations by Liquid Chromatography","author":"Subramanian","year":"1994","unstructured":"(h) A Practical Approach to Chiral Separations by Liquid Chromatography, VCH: New York, 1994;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.9","first-page":"666","author":"Lindner","year":"1994","journal-title":"J Chromatogr A"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.10","first-page":"73","volume-title":"Advances in Chromatography","volume":"27","author":"Pirkle","year":"1987","unstructured":"(j) ; In Advances in Chromatography; ; ; Eds.; Marcel Dekker: New York, 1987, Vol. 27, p. 73;"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.11","doi-asserted-by":"crossref","first-page":"347","DOI":"10.1021\/cr00092a006","volume":"89","author":"Pirkle","year":"1989","journal-title":"Chem Rev"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB1.12","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1093\/chromsci\/30.3.67","volume":"30","author":"Taylor","year":"1992","journal-title":"Chromatogr Sci"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB2.1","doi-asserted-by":"crossref","first-page":"6911","DOI":"10.1021\/jo00102a013","volume":"59","author":"Pirkle","year":"1994","journal-title":"J Org Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB2.2","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/0021-9673(94)80367-6","volume":"666","author":"Welch","year":"1994","journal-title":"J Chromatogr A"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB2.3","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/0021-9673(93)83453-Y","volume":"641","author":"Pirkle","year":"1993","journal-title":"J Chromatogr"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB2.4","doi-asserted-by":"crossref","first-page":"3854","DOI":"10.1021\/jo00040a026","volume":"57","author":"Pirkle","year":"1992","journal-title":"J Org Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB2.5","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/S0021-9673(01)86841-2","volume":"404","author":"Pirkle","year":"1987","journal-title":"J Chromatogr A"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB2.6","doi-asserted-by":"crossref","first-page":"352","DOI":"10.1021\/ja00262a059","volume":"108","author":"Pirkle","year":"1986","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB2.7","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/S0021-9673(00)81849-X","volume":"192","author":"Pirkle","year":"1980","journal-title":"J Chromatogr A"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB3.1","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF00402820","volume":"10","author":"Gschwend","year":"1996","journal-title":"J Comput Aided Mol Design"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB3.2","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1007\/BF00124402","volume":"9","author":"Oshiro","year":"1995","journal-title":"J Comput Aided Mol Design"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.1","doi-asserted-by":"crossref","first-page":"1554","DOI":"10.1021\/ja00031a003","volume":"114","author":"Lipkowitz","year":"1992","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.2","doi-asserted-by":"crossref","first-page":"770","DOI":"10.1021\/ac00206a025","volume":"62","author":"Lipkowitz","year":"1990","journal-title":"Anal Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.3","doi-asserted-by":"crossref","first-page":"718","DOI":"10.1002\/jcc.540100513","volume":"10","author":"Lipkowitz","year":"1989","journal-title":"Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.4","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1002\/jcc.540100502","volume":"10","author":"Lipkowitz","year":"1989","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.5","doi-asserted-by":"crossref","first-page":"5449","DOI":"10.1021\/jo00284a016","volume":"54","author":"Lipkowitz","year":"1989","journal-title":"J Org Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.6","doi-asserted-by":"crossref","first-page":"7750","DOI":"10.1021\/ja00202a014","volume":"111","author":"Lipkowitz","year":"1989","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.7","doi-asserted-by":"crossref","first-page":"3446","DOI":"10.1021\/ja00219a017","volume":"110","author":"Lipkowitz","year":"1988","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.8","doi-asserted-by":"crossref","first-page":"1731","DOI":"10.1021\/ac00140a031","volume":"59","author":"Lipkowitz","year":"1987","journal-title":"Anal Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB4.9","doi-asserted-by":"crossref","first-page":"1611","DOI":"10.1021\/ac00121a006","volume":"58","author":"Lipkowitz","year":"1986","journal-title":"Anal Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB5","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1002\/jcc.540110204","volume":"11","author":"D\u00e4ppen","year":"1990","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB6.1","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1016\/0039-9140(90)80203-R","volume":"37","author":"Still","year":"1990","journal-title":"Talanta"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB6.2","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1002\/jcc.540110210","volume":"11","author":"Still","year":"1990","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB6.3","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/0039-9140(89)80080-3","volume":"36","author":"Still","year":"1989","journal-title":"Talanta"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB7.1","first-page":"251","volume":"1","author":"Topiol","year":"1996","journal-title":"Enantiomer"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB7.2","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1002\/chir.530030110","volume":"3","author":"Sabio","year":"1991","journal-title":"Chirality"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB7.3","doi-asserted-by":"crossref","first-page":"4109","DOI":"10.1021\/ja00193a057","volume":"111","author":"Sabio","year":"1989","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB7.4","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1002\/chir.530010113","volume":"1","author":"Topiol","year":"1989","journal-title":"Chirality"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB7.5","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/S0021-9673(00)94282-1","volume":"461","author":"Topiol","year":"1989","journal-title":"J Chromatogr"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB7.6","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1002\/qua.560360314","volume":"36","author":"Sabio","year":"1989","journal-title":"Int J Quantum Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB7.7","doi-asserted-by":"crossref","first-page":"8367","DOI":"10.1021\/ja00233a014","volume":"110","author":"Topiol","year":"1988","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB8","doi-asserted-by":"crossref","first-page":"914","DOI":"10.1002\/jcc.540160708","volume":"16","author":"Aerts","year":"1995","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB9","doi-asserted-by":"crossref","first-page":"2825","DOI":"10.1080\/01483918708066830","volume":"10","author":"Norinder","year":"1987","journal-title":"J Liq Chromatogr"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB10","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1007\/BF02688018","volume":"41","author":"Edge","year":"1995","journal-title":"Chromatographia"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB12.1","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1002\/jcc.540050105","volume":"5","author":"Kuhl","year":"1994","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB12.2","series-title":"Reviews in Co","volume":"2","author":"Leach","year":"1991","unstructured":"(b) In Reviews in Computational Chemistry; ; Eds.; VCH: New York, 1991, Vol. 2."},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB13","volume-title":"Numerical Recipes in FORTRAN. The Art of Scientific Computing","author":"Press","year":"1992","unstructured":"; ; ; Numerical Recipes in FORTRAN. The Art of Scientific Computing; Cambridge University Press: Cambridge, MA, 1992."},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB14.1","author":"Still","unstructured":"Macromodel, V. 4.5; Columbia University: New York."},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB14.2","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1002\/jcc.540110405","volume":"11","author":"Mohamadi","year":"1990","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB15","volume-title":"Advances in Molecular Modelling","volume":"2","author":"Gajewski","year":"1992","unstructured":"We made use of the MMX force field as implemented in the PC Model program (Serena Software: Bloomington, IN). (See also: ; ; Advances in Molecular Modelling; JAI Press: Greenwich, CT, 1992, Vol. 2.) The MMX adopted has two modifications from the original empirical force field. The first regards the nitro group. The van der Waals radii of both oxygen atoms (type 7 and 42) are set at 1.74 ? and the dipole moment values between those atoms and the nitrogen (type 41) are set at 2.35 D. This parametrization has been performed modifying the parameter database MMX.STO. The second modification regard the sp2-sp2 treatment in the van der Waals energy term computation. This is turned on in all the calculations."},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB16.1","doi-asserted-by":"crossref","first-page":"5627","DOI":"10.1021\/ja00278a045","volume":"108","author":"Pirkle","year":"1986","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB16.2","doi-asserted-by":"crossref","first-page":"5975","DOI":"10.1021\/ja00254a014","volume":"109","author":"Pirkle","year":"1987","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5-BIB16.3","doi-asserted-by":"crossref","first-page":"9222","DOI":"10.1021\/ja00208a016","volume":"111","author":"Pirkle","year":"1989","journal-title":"J Am Chem Soc"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2F(SICI)1096-987X(200005)21:7%3C515::AID-JCC2%3E3.0.CO;2-5","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/(SICI)1096-987X(200005)21:7%3C515::AID-JCC2%3E3.0.CO;2-5","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,7,1]],"date-time":"2021-07-01T09:51:51Z","timestamp":1625133111000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2000,5]]},"references-count":53,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2000,5]]}},"URL":"https:\/\/doi.org\/10.1002\/(sici)1096-987x(200005)21:7<515::aid-jcc2>3.0.co;2-5","relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2000,5]]}}}