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  • 1
    Electronic Resource
    Electronic Resource
    Sampling conformational hyperspace: Techniques for improving completeness (1995)
    Springer
    Journal of computer aided molecular design 9 (1995), S. 491-499 
    Details
    ISSN: 1573-4951
    Keywords: Computer simulation ; Conformational sampling ; Conformation search ; Assessment ; Evaluation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Three new strategies for sampling the conformation space accessible to a series of structurally diverse, flexible molecules are defined and compared to samples obtained using a fixed-grid torsion angle sampling strategy. A set of 28 potent inhibitors of angiotensin converting enzyme selected by Mayer et al. [J. Comput.-Aided Mol. Design, 1 (1987) 3] and the unrestricted active-site model proposed by Waller et al. [to be published] are used to produce a realistic experimental setting. We modified our Constrained Search algorithm [Dammkoehler et al., J. Comput.-Aided Mol. Design, 3 (1989) 3] to support these new sampling strategies, performing a series of 64 simulations (search experiments) and generating a large set of sterically allowed conformations. In each experiment, we systematically vary the internal torsion angles in each molecule using one of the sampling strategies. The common orientations of preselected functional groups thought to represent those dominating the interaction with the enzyme and presented by the set of molecules are classified and recorded for each experiment. Pairwise distances between groups are used to characterize the geometry of the common orientations. The results of each experiment, represented by a set of distance values, are compared and combined to evaluate the completeness of the conformational sampling. While no pure strategy or single search experiment was found to be adequate to fully explore the set of common sterically allowed conformations, a new sampling technique, called adaptive radial sampling, is shown to be significantly more complete than the commonly used fixed grid sampling.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00124320
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Viscoelastic properties of demineralized human dentin measured in water with atomic force microscope (AFM)-based indentation (1998)
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 40 (1998), S. 539-544 
    Details
    ISSN: 0021-9304
    Keywords: atomic force microscope (AFM) ; dentin ; collagen ; viscoelasticity ; mechanical properties ; elastic modulus ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: Using an atomic force microscope (AFM) with an attachment specifically designed for indentation, we measured the mechanical properties of demineralized human dentin under three conditions: in water, in air after desiccation, and in water after rehydration. The static elastic modulus (Ehr = 134 kPa) and viscoelastic responses (τε = 5.1 s and τσ = 6.6 s) of the hydrated, demineralized collagen scaffolding were determined from the standard linear solid model of viscoelasticity. No significant variation of these properties was observed with location. On desiccation, the samples showed considerably larger elastic moduli (2 GPa), and a hardness value of 0.2 GPa was measured. Upon rehydration the elastic modulus decreased but did not fully recover to the value prior to dehydration (381 kPa). © 1998 John Wiley & Sons, Inc. J Biomed Mater Res, 40, 539-544, 1998.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    Effect of citric acid concentration on dentin demineralization, dehydration, and rehydration: Atomic force microscopy study (1998)
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 42 (1998), S. 500-507 
    Details
    ISSN: 0021-9304
    Keywords: dentin ; demineralization ; shrinkage ; rehydration ; atomic force microscopy ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: Most current dentin bonding procedures use acid etchants to partially demineralize the dentin structure and provide pathways for resin infiltration. This study determined the recession rates of peritubular dentin and intertubular dentin as a function of pH during demineralization in citric acid solutions (0.0005-2.5M) and the effects of dehydration and rehydration on the partially demineralized dentin. Polished dentin disks were prepared with an internal reference layer and were studied at specific intervals for citric acid etching between pH 1 and 3.4 in an atomic force microscope. Peritubular dentin etched rapidly and linearly with time until it could no longer be measured. The intertubular surface began etching at nearly the same rate, but then recession slowed for all concentrations and stabilized after recession of less than 1 μm for all but the pH 1 solution. The decrease in recession was attributed to the limitation of contraction of the demineralized collagen scaffold as long as it remained hydrated. Dehydration following etching resulted in significant collapse of the surface, changes in roughness, and a slight decrease in tubule diameter for samples etched for 30 min. Measurements could not be made of the collapse for low pH samples, because shrinkage stresses disrupted the integrity of the reference layer. On rehydration, the dehydrated surfaces underwent an expansion up to the level seen after etching and tubule diameters returned to the etched values. These results indicate that the collapse of demineralized matrix is almost totally recoverable on rehydration. © 1998 John Wiley & Sons, Inc. J Biomed Mater Res, 42, 500-507, 1998.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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