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  • 1
    ISSN: 0020-7608
    Keywords: hydrogen bonding ; DNA ; base analogs ; stacking interaction ; reaction field ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In a recent experimental study, it was reported that replacement of thymine in the adenine-thymine base pair of DNA by its molecular analogs which cannot form proper hydrogen bonds with adenine (A) does not cause disruption of DNA structure and synthesis. AM1 and ab initio molecular orbital calculations and electric field mapping were carried out in order to examine the possibility of pairing of A with each one of two analogs of thymine in the gas phase. Self-consistent reaction field calculations were also carried out on the individual molecules and their pairs using the polarized continuum model in order to examine their stability in aqueous media. Our results are broadly in agreement with the conclusions drawn in the above-mentioned experimental work.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 351-355, 1998
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0020-7608
    Keywords: hybridization displacement charge ; transferability of properties ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular electrostatic potential (MEP) maps and MEP-derived charges for certain molecules were studied by the ab initio approach using the 6-31G basis set. These results were used to obtain the parameters (K and ζ) for fluorine, sulfur, and chlorine required for the hybridization displacement charge (HDC) calculations employing the MNDO and AMI methods. The HDC combined with Löwdin charges, distributed continuously in three-dimension spherically and symmetrically, were shown to reproduce ab initio MEP features of molecules fairly well. This method of computing the MEP was applied to two molecules of pharmacological importance, namely, dimaprit and mustard gas. It is shown by studying the cis and trans forms of two amino acids that transferability of the MEP is appreciably less acceptable than that of charges in going from one conformation to the other.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 149-156, 1998
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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