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  • Adhesion  (1)
  • Dipole moments  (1)
  • Springer  (2)
  • American Chemical Society
  • American Physical Society
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Journal of computer-aided materials design 1 (1993), S. 97-110 
    ISSN: 1573-4900
    Keywords: Partial atomic charge ; Electrostatic induction ; Atomistic simulation ; Polarizability ; Dipole moments ; Fluorocarbons ; Poly(vinylidenefluoride)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Summary A scheme is presented for periodically updating atom-centered partial charges due to changing local electric fields that arise during the course of a molecular simulation. The effects of electrostatic induction, due to polarization of the local electron density of bonded atom pairs, are realized through the approximation of the bond polarizability tensor as being cylindrically symmetric and directed along the bond axis, with negligible lateral polarizability. This simplification allows the reduction of polarization effects to a scalar bond ‘polarization parameter’, and subsequent partitioning of the local electron density into charge modifiers located at atom centers. The induced charges assigned to each atom are determined self-consistently. This simplification permits a reasonable approximation of both the magnitude and direction of molecular dipole moments and of molecular polarizabilities in the case of small-molecule fluorocarbons. The model is extended to the calculation of atom-centered partial atomic charges for two conformations of poly(vinylidenefluoride). The proposed method fits well into the framework of established atomistic simulation techniques based on Coulombic nonbonded atomic interactions.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Apoptosis 4 (1999), S. 11-20 
    ISSN: 1573-675X
    Keywords: Adhesion ; inflammation ; lipopolysaccharide ; macrophage ; phagocytosis ; signalling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract In addition to its role as a mediator of innate pro-inflammatory responses following bacterial lipopolysaccharide (LPS) binding, the 55kDa glycosyl-phosphatidylinositol-linked macrophage plasma membrane glycoprotein CD14 is now also known to play a role in phagocytic clearance of apoptotic cells. Although apoptotic cell-associated ligand(s) for CD14 await definition, initial findings suggest that ligand binding occurs close to, or at the same site as, LPS binding. Significantly, in contrast to LPS clearance and in keeping with the non-phlogistic nature of apoptosis, CD14-dependent engulfment of apoptotic cells fails to elicit pro-inflammatory cytokine release from macrophages. Therefore CD14 may be regarded as an innate immune receptor both for microbial products—after binding which activates inflammatory responses—and for self components, which either fail to induce, or alternatively actively suppress, inflammatory responses. Here we review current knowledge of the structure and functions of CD14, its ligands, its possible modes of signal transduction and its place in the panoply of macrophage molecules implicated in apoptotic-cell clearance.
    Type of Medium: Electronic Resource
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