H. J. R. Weintraub

Purdue University, West Lafayette, IN, United States

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Publications (6)8.59 Total impact

  • H. J. R. Weintraub · Paul G. Seybold ·
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    ABSTRACT: A conformational study of 2-anilino-6-naphthalenesulfonate (2,6-ANS), a widely used “fluorescence probe” compound, was carried out using classical potential energy functions (the CAMSEQ method) with a 2-dimensional, torsional correction term. A variety of solvent environments was considered, including aqueous, 1 -octanol, ethanol, and methanol in addition to the isolated molecule. The results agree with crystal data for a closely related compound, but differ from a previous theoretical study. The calculated equilibrium geometry appears to be relatively insensitive to solvent environment.
    International Journal of Quantum Chemistry 03/2009; 18(S7):115-122. DOI:10.1002/qua.560180711 · 1.43 Impact Factor
  • David E. Nichols · Herschel J. R. Weintraub ·
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    ABSTRACT: An attempt was made to study the steric effects in charge-transfer complexes by selecting two enantiomers, (R) and (S) 2-(2-butyl)anisole, as models of electron donors. A phenyl ring was placed parallel and adjacent to one face of each of the enantiomers, and the conformational properties of the 2-butyl groups were studied. Calculations of conformational energies were performed with CAMSEQ/M, using only the steric term; no electronic or quantum-chemical properties were included. There was a clear difference between the conformational properties of the two enantiomers as studied in this chiral environment.
    International Journal of Quantum Chemistry 03/2009; 22(S9):205 - 211. DOI:10.1002/qua.560220720 · 1.43 Impact Factor
  • H. J. R. Weintraub · D. E. Nichols ·
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    ABSTRACT: A new model is proposed for the calculation of the solvation effect for hydrogen-bonded ionic species. The model is applied to a group of phenethylamine and amphetamine derivatives possessing a cationic ammonium group. This N+H3 moiety is common among many compounds of biological interest. A detailed description of the solvation model is presented. The conformational properties of the amphetamine derivatives 2,5-dimethoxy-4-methyl-amphetamine (DOM), “ethyl DOM,” and “cyclopropyl DOM” are discussed and an “active conformer” is proposed. The CAMSEQ software system was employed in this study.
    International Journal of Quantum Chemistry 03/2009; 14(S5):321 - 343. DOI:10.1002/qua.560140731 · 1.43 Impact Factor
  • H. J. R. Weintraub · A. J. Hopfinger ·
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    ABSTRACT: A complete conformational analysis programming package, the camseq software system, is described. Written in Fortran, camseq makes reliable conformational analyses on fairly complex molecular systems practical. Highly refined empirical potential energy functions are used in the calculations. Data analysis includes production of conformational isoenergy contour maps, ortep stereoscopic drawings, and tabular information about the local minima, camseq is several orders of magnitude faster than molecular orbital techniques. For completeness, molecular orbital calculations may be automatically performed on the local minima to obtain information on the electronic properties of the molecule.
    International Journal of Quantum Chemistry 01/2009; 9(S2):203 - 208. DOI:10.1002/qua.560090720 · 1.43 Impact Factor
  • H. J. R. Weintraub · M.-D. Tsai · S. R. Byrn · C.-J. Chang · H. G. Floss ·
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    ABSTRACT: The conformational properties of a series of pyridoxal amino acid Schiff's bases have been calculated. The calculations were performed using the program CAMSEQ which employs a set of empirical potential energy functions. The cndo/2 charge distributions are also given in this preliminary report. The locations of the local energy minima are consistent with Dunathan's hypothesis that the course of enzymatic reaction is related to the conformation of the pyridoxal phosphate Schiff's base. Calculated results are also in agreement with experiment.
    International Journal of Quantum Chemistry 01/2009; 10(S3):99-105. DOI:10.1002/qua.560100714 · 1.43 Impact Factor
  • H. J. R. Weintraub ·
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    ABSTRACT: Solvent-dependent conformational energy calculations have been completed on a number of anticonvulsant drugs using classical potential energy functions. A conformational dependence on activity has been found in a series of succinimides which relates the relative conformations of N-substituents with anticonvulsant activity.
    International Journal of Quantum Chemistry 01/2009; 12(S4):111 - 125. DOI:10.1002/qua.560120712 · 1.43 Impact Factor

Publication Stats

3 Citations
8.59 Total Impact Points


  • 2009
    • Purdue University
      • Department of Medicinal Chemistry and Molecular Pharmacology (MCMP)
      West Lafayette, IN, United States
    • Case Western Reserve University
      • Department of Macromolecular Science and Engineering
      Cleveland, Ohio, United States