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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 1484-1495 
    ISSN: 0192-8651
    Keywords: energy hypersurface interpolation ; force interpolation ; simplex ; molecular dynamics algorithm ; Monte Carlo algorithm ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A method is presented to interpolate the potential energy function for a part of a system consisting of a few degrees of freedom, such as a molecule in solution. The method is based on a modified finite element (FE) interpolation scheme. The aim is to save computer time when expensive methods such as quantum-chemical calculations are used to determine the potential energy function. The expensive calculations are only carried out if the molecule explores new unknown regions of the conformation space. If the molecule resides in regions previously explored, a cheap interpolation is performed instead of an expensive calculation, using known neighboring points. We report the interpolation techniques for the energies and the forces of the molecule, the handling of the FE mesh, and an application to a simple test example in molecular dynamics (MD) simulations. Good performance of the method was obtained (especially for MD simulations with a preceding Monte Carlo mesh generation) without losing accuracy.   © 1997 John Wiley & Sons, Inc.   J Comput Chem 18: 1484-1495, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 6 (1972), S. 311-332 
    ISSN: 0021-9304
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: Mandibular form and structrue are critically important in outlining the lower face and providing anchorage for the lower teeth. Mandibular function is also essential for mastication. Destruction and deformity of the mandible may, therefore, be crippling both physically and psychologically. The usual problems affecting the mandible are reduction in the substance of the alveolar ridge through inflammation or atrophy, presence of small bone gaps resulting from non-union of fractures and avulsive injuries, neoplasia, and existance of contour deficiencies. The procedures necessary to deal with these problems are: (1) augmentation of the deficient mandibular alveolar ridge, (2) replacement of small discontinuity defects of the mandible, (3) replacement of large portions of mandible, and (4) correction of deficiencies in the contour of the mandible. Bone grafts, metals, and medical polymers have been widely used in the treatment of bony defects but these materials have serious shortcomings, particularly with reference to host acceptance and inertness. Additionally, soft tissue and bone seldom attach firmly to these materials. The ceramics appear to offer many advantages over materials used earlier. Calcium aluminate ceramic prostheses with interconnecting pores in the 150 to 200-μ range were implanted in dogs to correct a variety of mandibular deficiences. They show considerable promise as an implant material.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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