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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Annals of biomedical engineering 27 (1999), S. 627-640 
    ISSN: 1573-9686
    Keywords: Hemodynamics ; Aorto–iliac bifurcation ; MRI ; Rabbits ; In Vivo ; Wall shear stress
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Technology
    Notes: Abstract Study of the relationship between hemodynamics and atherogenesis requires accurate three-dimensional descriptions of in vivo arterial geometries. Common methods for obtaining such geometries include in vivo medical imaging and postmortem preparations (vessel casts, pressure-fixed vessels). We sought to determine the relative accuracy of these methods. The aorto–iliac (A/I) region of six rabbits was imaged in vivo using contrast-enhanced magnetic resonance imaging (MRI). After sacrifice, the geometry of the A/I region was preserved via vascular casts in four animals, and ex situ pressure fixation (while preserving dimensions) in the remaining two animals. The MR images and postmortem preparations were used to build computer representations of the A/I bifurcations, which were then used as input for computational blood flow analyses. Substantial differences were seen between MRI-based models and postmortem preparations. Bifurcation angles were consistently larger in postmortem specimens, and vessel dimensions were consistently smaller in pressure-fixed specimens. In vivo MRI-based models underpredicted aortic dimensions immediately proximal to the bifurcation, causing appreciable variation in the aorto–iliac parent/child area ratio. This had an important effect on wall shear stress and separation patterns on the “hips” of the bifurcation, with mean wall shear stress differences ranging from 15% to 35%, depending on the model. The above results, as well as consideration of known and probable sources of error, suggests that in vivo MRI best replicates overall vessel geometry (vessel paths and bifurcation angle). However, vascular casting seems to better capture detailed vessel cross-sectional dimensions and shape. It is important to accurately characterize the local aorto–iliac area ratio when studying in vivo bifurcation hemodynamics. © 1999 Biomedical Engineering Society. PAC99: 8719Uv, 8761Lh
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Structural chemistry 8 (1997), S. 13-19 
    ISSN: 1572-9001
    Keywords: Enaminonitrile ; CHELPG ; potential-derived charges ; PROAIM ; rotational barrier
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio quantum mechanical techniques were used together with PROAIM electron density partitioning and CHELPG electrostatic potential analysis to examine the charge density distribution of model enaminonitrile1 in its planar ground state and in its two rotational transition states. The barrier to rotation about the C-N bond was calculated to be 15.4 and 15.6 kcal/mole for the two rotational transition states at the HF/6-31G** level of theory, and was found to originate from a redistribution of electronic kinetic energy between the amino group and the rest of the molecule in a manner similar to that found for formamide and sulfonamide. Similarly, the C-N bond length and amino group electron population were found to depend upon the C-N torsional angle. Electrostatically derived atomic point charges were also examined at each stationary point using the CHELPG program. CHELPG electrostatic potential results were found to represent the traditional “external” viewpoint of the charge density consistent with a resonance model, while the results from PROAIM calculations were found to describe the underlying charge density and kinetic energy density redistribution responsible for the rotational barrier.
    Type of Medium: Electronic Resource
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