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  • 1
    Electronic Resource
    Electronic Resource
    Molecular scene analysis: the integration of direct-methods and artificial-intelligence strategies for solving protein crystal structure (1993)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 49 (1993), S. 168-178 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A knowledge-based approach to crystal structure determination is presented. The approach integrates direct-methods and artificial-intelligence strategies to rephrase the structure determination process as an exercise in scene analysis. A general joint probability distribution framework, which allows the incorporation of isomorphous replacement, anomalous scattering and a priori structural information, forms the basis of the direct-methods strategies. The accumulated knowledge on crystal and molecular structures is exploited through the use of artificial-intelligence strategies, which include techniques of knowledge representation, search and machine learning.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S090744499200917X
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A joint probability distribution of invariants for all space groups (1987)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 43 (1987), S. 384-393 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A probability distribution is derived in the form of an infinite sum of cosine phase invariants between any number of structure factors and is applicable to any space group. No approximations are made. With the use of only the first-order terms, and the assumption that the reflection magnitudes are small and that all atoms are equal, the distributions reduce to the known invariant distribution forms. The effect of neighbourhood reflections is implicit in the form of the distribution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767387099264
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Minimizing free energy as a direct method for phase determination (1992)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 48 (1992), S. 197-209 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A general joint probability distribution between structure factors is derived and is expressed as an exponential of the free energy for a system of interacting atoms. The free energy is an explicit function of the atomic densities and the interatomic potentials. In the limit of infinite temperature, energy effects are unimportant and the probability distribution becomes identical to those derived by Hauptman & Karle [The Solution of the Phase Problem. I. The Centrosymmetric Crystal. (1953). ACA Monogr. Wilmington: The Letter Shop; Acta Cryst. (1959), 12, 93–97] and Bricogne [Acta Cryst. (1984), A40, 410–445].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767391007274
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Intensity statistics. I (1994)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 50 (1994), S. 9-17 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Two methods for evaluating the probability distribution of X-ray intensities are presented. The first is an exact series representation in powers of the atomic form factors. Overall thermal-displacement and scale parameters are shown to be dependent only on the ratio of intensity to σ2. The second method is a maximum-entropy distribution based on the first two moments of the intensity distribution. It is shown to be a robust and accurate method of incorporating heavy-atom effects and results in a simple generalization of the Wilson distribution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767393002880
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    Paper (German National Licenses)
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