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  • 1
    Electronic Resource
    Electronic Resource
    Continuum electrostatics and hydration phenomena (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 103-118 
    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: A formalism for a computational treatment of the polarization of a solvent and polar solutes immersed in it is presented. The solvent is modeled as a continuum dielectric. Polarization effects are represented by a polarization charge density at the dielectric boundaries and by induced dipoles at the polarizable atoms. Applications of this formalism with nonpolarizable atoms have led to excellent agreement between the calculated and experimental hydration enthalpies of a variety of polar molecules. A problem of the choice of the charge distribution of the solute is addressed in calculations of the solution dipole moment and hydration enthalpy of polarizable molecule of water in solution. Experimental values of these properties were well reproduced in calculations starting with point charges fitted to the vacuum dipole moment of the water molecule. Tests calculations for spherical models and for a 13-residue peptide show good convergence of the computational method. It is shown in calculations on simplified models that a change in the exposure of a charged side chain can lead to large changes in the potential inside protein measured at a fixed distance from the charge and at the same depth from the protein surface. Calculations performed for the C-peptide of the ribonuclease suggest that the differential screening of partial charges can reverse the sign of the vacuum potential of the helix dipole.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340711
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Extension of MNDO to d orbitals: Parameters and results for the halogens (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 807-829 
    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: A recently proposed extension of the MNDO formalism to d orbitals has been parameterized for the halogens CI, Br, and I. Extensive test calculations indicate slight consistent improvements for normalvalent molecules and dramatic improvements for hypervalent molecules, in comparison with established MNDO-type methods without d orbitals. The mean absolute errors in calculated heats of formation are 3.9 kcal/mol for 155 normalvalent compounds and 2.8 kcal/mol for 23 hypervalent compounds. The predicted structures of the hypervalent molecules are qualitatively correct, with a mean absolute error of 2° in 19 bond angles.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440511
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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