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  • 1
    Electronic Resource
    Electronic Resource
    Quantum mechanical treatment of bond and molecular polarizabilities of some substituted hydrocarbons with ring and chain structures (1973)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 77 (1973), S. 2552-2556 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100907a012
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dimension from latent heat of vaporization (1958)
    Springer
    Naturwissenschaften 45 (1958), S. 82-82 
    Details
    ISSN: 1432-1904
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology , Natural Sciences in General
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00632786
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  • 3
    Electronic Resource
    Electronic Resource
    Studies in some important aspects of rna transcription on the basis of intermolecular energy calculations (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 63-69 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The model developed by Sanyal, Kumar, and Roychoudhury has been applied to some very important aspects of transcription such as (i) a rapid elongation of the newly synthesized RNA chain; (ii) simultaneous release of the nascent RNA; (iii) base sequence directed (or p independent) termination of RNA transcription; and (iv) absence of thymine in RNA. It has been found that the model successfully explains most of the aspects mentioned above. Also, as a consequence of these studies, a new insight to the unwinding mechanism during replication has been developed using intermolecular association studies.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200107
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  • 4
    Electronic Resource
    Electronic Resource
    Interaction energy studies for the specificity of transcription (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 179-183 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electrostatic interaction energy has been studied for the DNA base pair-RNA base complexes inside the deep groove of the DNA. The allowed region has been continuously scanned in order to find out a minimum energy configuration for each complex. A comparative study of the interactiion energy values and the site of association has been carried out. It has been found that the Watson-Crick G—C base pair shows a definite specificity similar to the model proposed by Zubay or Riley, while for the A—T pair, no specificity can be assigned on the basis of the interaction energy studies alone. Instead, an assumption for a hypothetical backbone directed by the G—C pair specificity, has been adopted to assign a specificity to the A—T pair. As a consequence of these studies, a model for transcription without unwinding of the DNA double helix has been developed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200117
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  • 5
    Electronic Resource
    Electronic Resource
    Biological activity of the nucleoside analogs: A theoretical study (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 159-166 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It has been observed through the conformational analysis of nucleoside analogues that in most of the cases these molecules possess similar conformations to their parent molecules. Therefore, it is, generally believed that these molecules are incorporated as such in the nucleic acids during various biological functions, viz., replication, transcription, etc. A theoretical study for such incorporation has been carried out. Charge distribution of the base parts of these molecules has been calculated by using CNDO/2 method wherever they were not available in literature. Electrostatic energies for various base pairs with these bases have been calculated. Also a possible incorporation during transcription has been studied in view of the model developed by Sanyal, Kumar, and Roychoudhury by taking formycin as an examples. The results of these studies are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200115
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  • 6
    Electronic Resource
    Electronic Resource
    Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics-toyocamycin (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 13-19 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The biological activity of toyocamycin has been examined on the basis of the model developed by Sanyal et al. for the incorporation of nucleoside analogs during transcription. Using the simplified formula of Claverie for intermolecular interactions, computations have been carried out on the pairing energy of toyocamycin base with the complimentary bases as well as on the interaction energy with nucleic acid base pairs. The results are compared with the results of similar computations with nucleic acids. On the basis of the model an attempt has been made to explain the mechanism of the biological action of toyocamycin.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070103
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  • 7
    Electronic Resource
    Electronic Resource
    Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: Sangivamycin (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 30-34 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Interaction energy calculations have been employed to study the biological activity of sangivamycin. The interaction energy values and the site of association of the analog have been compared with those for the nucleic acid bases. A comparative estimation of the results with those of other pyrrolopyrimidine nucleosides (Tubercidin and Toyocamycin) has been made. These studies suggest that the activity of pyrrolopyrimidine analogs is of the following order Toyocamycin 〉 Tubercidin 〉 Sangivamycin which is in general agreement with the experimental results.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070105
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  • 8
    Electronic Resource
    Electronic Resource
    Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: Tubercidin (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 20-29 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: On the basis of intermolecular interaction energy studies, the possibility of incorporation of a pyrrolopyrimidine nucleoside analog has been examined. Both stacking as well as in-plane (hydrogen bonding) interactions have been considered for computing the association energy of analogous base (tubercidin) with nucleic acid bases and base pairs. The molecular charge distribution has been computed by CNDO/2 method while the interaction energy has been computed using second-order perturbation theory. The energy values and the sites of association of the tubercidin base in the complex formation, obtained from the minimum energy configurations, have been compared with the corresponding energy values as well as the sites of association of nucleic acid bases in the transcription process. The theoretical results thus obtained have been discussed in the light of a model developed earlier, and an attempt has been made to correlate the results with the observed biological activity of tubercidin.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070104
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  • 9
    Electronic Resource
    Electronic Resource
    Configurational specificity of stacking interactions in DNA base pairs: A computational analysis (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 604-617 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A theoretical study of stacking patterns of various hydrogen-bonded base pair complexes has been undertaken. Modified Rayleigh-Schrodinger perturbation theory for intermediate range interactions, has been employed to evaluate the stacking interactions using multicentered-multipole expansion method. Net atomic charge and corresponding dipole components located at each of the atomic centers have been computed by CNDO/2 method. An analysis of the intermolecular forces involved in the stable formation of the various base pair complexes, has been presented and the results have been discussed in the light of experimental as well as other theoretical observations. The possibility of relative preference of the left-handed configuration for alternating sequences has been quantitatively explored.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080505
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  • 10
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    Electronic spectra of 5-hydroxyindole and indole-3-aldehyde (1983)
    Elsevier
    Details
    Publication Date: 1983-01-01
    Print ISSN: 0584-8539
    Electronic ISSN: 1873-3824
    Topics: Chemistry and Pharmacology , Physics
    Published by Elsevier
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