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Volumn 13, Issue 24, 2007, Pages 6942-6956

Progress in the understanding of drug-receptor interactions, Part 2: Experimental and theoretical electrostatic moments and interaction energies of an angiotensin II receptor antagonist (C30H30N 6O3S)

Author keywords

Angiotensin II; Charge density distribution; Electric moments; Electrostatic interactions; Molecular recognition

Indexed keywords

ANGIOTENSIN II; CHARGE DENSITY DISTRIBUTION; ELECTRIC MOMENTS; ELECTROSTATIC PROPERTIES;

EID: 34548231637     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200601516     Document Type: Article
Times cited : (22)

References (99)
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    • 2. Of the 7TM superfamily of receptors, only bovine rhodopsin has been structurally characterised (K. Palczewski, T. Kumasaka, T. Hori, C. A. Behnke, H. Motoshima, B. A. Fox, I. Le Trong, D. C. Teller, T. Okada, R. E. Stenkamp, M. Yamamoto, M. Miyano, Science 2000, 289, 739-745), whereas all the others are at the present time intractable to study by crystallography. For more details on All receptors
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    • In order to avoid numerical instabilities in the calculation with the standard split-valence basis set, the diffuse outermost Gaussian function of all atoms was modified: the exponent was set to 4/3 of its standard value
    • In order to avoid numerical instabilities in the calculation with the standard split-valence basis set, the diffuse outermost Gaussian function of all atoms was modified: the exponent was set to 4/3 of its standard value.
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    • ρ(r)n is zero, where n is a vector normal to the surfaces.
    • ρ(r)n is zero, where n is a vector normal to the surfaces.
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    • The precision of the moments obtained can be estimated by comparison with those evaluated through the standard theoretical procedure. Differences were in any case less than 2% for |m(1, and 0.1% for Tr m2
    • (2).
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    • Z) A = 1.
    • Z) A = 1.
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    • P-B3LYP values for third and fourth moments are not available because CRYSTAL2003 provides only a Mulliken DMA in the form of spherical harmonic tensors
    • P-B3LYP values for third and fourth moments are not available because CRYSTAL2003 provides only a Mulliken DMA in the form of spherical harmonic tensors.
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    • It has been noted (C. Gatti, E. May, R. Destro, F. Cargnoni, J. Phys. Chem. A 2002, 106, 2707-2720) that Equation (9) may fail when applied to weak CH⋯0 interactions and new relationships have been proposed. On the other hand, these relationships were found to underestimate the energies of strong hydrogen bonds such as OH⋯O interactions in the fungal metabolite austdiol
    • It has been noted (C. Gatti, E. May, R. Destro, F. Cargnoni, J. Phys. Chem. A 2002, 106, 2707-2720) that Equation (9) may fail when applied to weak CH⋯0 interactions and new relationships have been proposed. On the other hand, these relationships were found to underestimate the energies of strong hydrogen bonds such as OH⋯O interactions in the fungal metabolite austdiol
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    • Equation (9) converts a local density property (V(r) bcp) into a relative energy scale. We believe that the potential energy density at an H-Y bond critical point is a more valuable descriptor of the strength of this type of bond, but for the general chemistry community a bond strength is better expressed in terms of energy
    • bcp) into a relative energy scale. We believe that the potential energy density at an H-Y bond critical point is a more valuable descriptor of the strength of this type of bond, but for the general chemistry community a bond strength is better expressed in terms of energy.


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