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Momany, Frank A., Klimkowski, Valentine J., Schäfer, Lothar (1990) On the use of conformationally dependent geometry trends fromab initiodipeptide studies to refine potentials for the empirical force field CHARMM. Journal of Computational Chemistry, 11 (5). 654-662 doi:10.1002/jcc.540110514

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Reference TypeJournal (article/letter/editorial)
TitleOn the use of conformationally dependent geometry trends fromab initiodipeptide studies to refine potentials for the empirical force field CHARMM
JournalJournal of Computational Chemistry
AuthorsMomany, Frank A.Author
Klimkowski, Valentine J.Author
Schäfer, LotharAuthor
Year1990 (June)Volume11
Issue5
PublisherWiley
DOIdoi:10.1002/jcc.540110514Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3145571Long-form Identifiermindat:1:5:3145571:2
GUID0
Full ReferenceMomany, Frank A., Klimkowski, Valentine J., Schäfer, Lothar (1990) On the use of conformationally dependent geometry trends fromab initiodipeptide studies to refine potentials for the empirical force field CHARMM. Journal of Computational Chemistry, 11 (5). 654-662 doi:10.1002/jcc.540110514
Plain TextMomany, Frank A., Klimkowski, Valentine J., Schäfer, Lothar (1990) On the use of conformationally dependent geometry trends fromab initiodipeptide studies to refine potentials for the empirical force field CHARMM. Journal of Computational Chemistry, 11 (5). 654-662 doi:10.1002/jcc.540110514
In(1990, June) Journal of Computational Chemistry Vol. 11 (5) Wiley

See Also

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Schäfer, Lothar, Newton, Susan Q., Momany, Frank A., Joseph Klimkowski, V. (1991) On the use of conformationally dependent geometry trends from ab initio dipeptide and oligopeptide studies in empirical peptide modeling. Journal of Molecular Structure: THEOCHEM, 232. 275-289 doi:10.1016/0166-1280(91)85260-e
Momany, Frank A., Rone, Rebecca (1992) Validation of the general purpose QUANTA ®3.2/CHARMm® force field. Journal of Computational Chemistry, 13 (7). 888-900 doi:10.1002/jcc.540130714
Klimkowski, V. J., Manning, J. P., Schäfer, Lothar (1985) Molecular structures and intramolecular interactions in dimethyl cyclohexane isomers. Journal of Computational Chemistry, 6 (6). 570-580 doi:10.1002/jcc.540060609
Allinger, Norman L., Schäfer, Lothar, Siam, K., Klimkowski, V. J., Van Alsenoy, C. (1985) The effect of electronegative atoms on the structures of hydrocarbons.ab initiocalculations on molecules containing fluorine or (carbonyl) oxygen. Journal of Computational Chemistry, 6 (5). 331-342 doi:10.1002/jcc.540060502
Dillen, Jan L. M. (1990) An improved empirical force field for saturated hydrocarbons. Journal of Computational Chemistry, 11 (10). 1125-1138 doi:10.1002/jcc.540111003
Klimkowski, V. J., Scarsdale, J. N., Schäfer, Lothar (1983) Ab initiostudies of structural features not easily amenable to experiment. 25. Conformational analysis of methyl propanoate and comparison with the methyl ester of glycine. Journal of Computational Chemistry, 4 (4). 494-498 doi:10.1002/jcc.540040407
Siam, K., Klimkowski, V. J., Ewbank, J. D., Schäfer, Lothar, Van Alsenoy, C. (1984) Ab initiostudies of structural features not easily amenable to experiment. 38. Structural and conformational investigations of propanoic, 2-methylpropanoic, and butanoic acid. Journal of Computational Chemistry, 5 (5). 451-456 doi:10.1002/jcc.540050505
Klimkowski, V. J., Schäfer, Lothar, Bohn, Robert K. (1984) Ab initiostudies of structural features not easily amenable to experiment. 32. Conformational analysis and molecular structures of isopropyl and ethyl formate and comparison with spectroscopic data. Journal of Computational Chemistry, 5 (2). 175-181 doi:10.1002/jcc.540050208
Scarsdale, J. N., Van Alsenoy, C., Klimkowski, V. J., Schaefer, Lothar, Momany, Frank A. (1983) Ab initio studies of molecular geometries. 27. Optimized molecular structures and conformational analysis of N.alpha.-acetyl-N-methylalaninamide and comparison with peptide crystal data and empirical calculations. Journal Of The American Chemical Society, 105 (11) 3438-3445 doi:10.1021/ja00349a010
Schäfer, Lothar, Klimkowski, V. J., Van Alsenoy, C., Ewbank, J. D., Scarsdale, J. N. (1985) Ab initiostudies of structural features not easily amenable to experiment. 42. Molecular geometries and conformational analysis of methylbutanoate. Journal of Computational Chemistry, 6 (1). 61-67 doi:10.1002/jcc.540060110
Klimkowski, V. J., Pulay, P., Ewbank, J. D., McKean, D. C., Schäfer, Lothar (1984) Critical comparison of theab initioand spectroscopic methyl-CH bond length difference in acetyl compounds, CH3C(O)X. Journal of Computational Chemistry, 5 (6). 517-522 doi:10.1002/jcc.540050603
 
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