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  • Electronic Resource  (14)
  • 1990-1994  (5)
  • 1975-1979  (9)
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  • Electronic Resource  (14)
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  • 1
    Electronic Resource
    Electronic Resource
    Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type [.eta.5C5R5Cr(CO)2L] (R = H, Me; L = CO, tertiary phosphine) (1991)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 113 (1991), S. 542-551 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00002a023
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  • 2
    Electronic Resource
    Electronic Resource
    Sextets in P1: The probabilistic theory of the six-phase structure invariant φ = φh + φk + φl + φm + φn + φp (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 697-701 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure P1 is fixed and that the 31 non-negative numbers R1, R2, . . ., R6; R12, R13, . . ., R56; R123, R124, . . ., R156 are also specified. The random variables (vectors) h, k, 1, m, n, p are assumed to be uniformly and independently distributed in the regions of reciprocal space defined by and |Eh| = R1, |Ek| = R2, . . . , |Ep| = R6; (1) |Eh + k| = R12, |Eh + l| = R13, . . . , |En + p| = R56; (2) |Eh + k + l| = R123, |Eh + k + m| = R124, . . . , |Eh + n + p| = R156; (3) and h + k + l + m + n + p = 0. (4) Then the structure invariant φ = φh + φk + φl + φm + φn + φp, as a function of the primitive random variables h, k, l, m, n, p, is itself a random variable, and its conditional probability distribution, given (1), (2) and (3), is derived from the main result of the previous paper [equation (3.1); Fortier & Hauptman (1977). Acta Cryst. A33, 694-696.] and compared with the distribution when only (1) is given. The distribution leads to estimates for cos φ in terms of the 31 magnitudes (1), (2) and (3).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773947700179X
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Quintets in P\overline{1}: probabilistic theory of the five-phase structure invariant in the space group P\overline{1} (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 829-833 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P{\bar 1} is fixed and that the 15 non-negative numbers R1, R2, R3, R4, R5; R12, R13, R14, R15, R23, R24, R25, R34, R35, R45 are also specified. The random vector (h, k, l, m, n) is assumed to be uniformly distributed over the subset of the fivefold Cartesian product W × W × W × W × W of reciprocal space W defined by |Eh| = R1, |Ek| = R2, |El| = R3, |Em| = R4, |En| = R5; (1) |Eh + k| = R12, |Eh + l| = R13, |Eh + m| = R14, |Eh + n| = R15, |Ek + l| = R23 |Ek + m| = R24, |Ek + n| = R25, |El + m| = R34, |El + m| = R35, |Em + n| = R45; (2) and h + k + l + m + n = 0. (3) Then the structure invariant (φ = φh + φk + φl + φm + φn, (4) as a function of the primitive random variables h, k, l, m, n, is itself a random variable, and its conditional probability distribution, given (1) and (2), is derived. The distribution yields reliable estimates for large numbers of quintets φ in terms of the 15 magnitudes (1) and (2).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477002009
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  • 4
    Electronic Resource
    Electronic Resource
    Quintets: a joint probability distribution of fifteen structure factors (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 572-575 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P1 is fixed and that the random variables (vectors) h, k, l, m, n are uniformly and independently distributed over the subset of reciprocal space defined by h + k + l + m + n = 0. Then the 15 structure factors Eh, Ek, El, Em, En, Eh + k, Eh + l, Eh + m, Eh + n, Ek + l, Ek + m, Ek + n, El + m, El + n, Em + n as functions of the primitive random variables h, k, l, m, n, are themselves random variables, and their joint probability distribution is found. This distribution plays the central role in the theory and estimation of the five-phase structure invariants φh + φk + φl + φm + φn.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477001466
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Sextets in P1: The joint probability distribution of thirty-one structure factors (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 694-696 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P1 is fixed and that the random variables (vectors) h, k, l, m, n, p are uniformly and independently distributed over the subset of reciprocal space defined by h + k +l + m + n + p = 0. Then the 31 structure factors Eh, Ek, . . . ., Ep; Eh + k, Eh + l, . . ., En + p; Eh + k + l, Eh + k + m, . . ., Eh + n + p, as functions of the primitive random variables h, k, l, m, n, p, are themselves random variables, and their joint probability distribution is found. This distribution plays the central role in the theory and estimation of the six-phase structure invariant φh + φk + φl + φm + φn + φp
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477001788
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  • 6
    Electronic Resource
    Electronic Resource
    Quintets: the probabilistic theory of the structure invariant φh + φk + φl + φm + φn (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 575-580 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P1 is fixed and that the 15 non-negative numbers R1, R2, R3, R4, R5; R12, R13, R14, R15, R23, R24, R25, R34, R35, R45 are also specified. The random variables (vectors) h, k, l, m, n are assumed to be uniformly and independently distributed in the regions of reciprocal space defined by |Eh| = R1, |Ek| = R2, |El| = R3, |Em| = R4, |En| = R5; (1) |Eh + k| = R12, |Eh + l| = R13, |Eh + m| = R14, |Eh + n| = R15, |Ek + l| = R23, |Ek + m| = R24, |Ek + n| = R25, |El + m| = R34, |El + n| = R35, |Em + n| = R45: (2) and h + k + l + m + n = 0. (3) Then the structure invariant φ = φh + φk + φl + φm + φn, as a function of the primitive random variables h, k, l, m, n, is itself a random variable, and its conditional probability distribution, given (1) and (2), is derived. The distribution leads to estimates for cos φ in terms of the 15 magnitudes (1) and (2).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477001478
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  • 7
    Electronic Resource
    Electronic Resource
    Stereochemical and conformational classification of the hexopyranose sugars using numerical clustering methods (1993)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 49 (1993), S. 1021-1031 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768193008353
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  • 8
    Electronic Resource
    Electronic Resource
    Thromboxane molecules do not adopt the prostaglandin hairpin conformation (1979)
    [s.l.] : Nature Publishing Group
    Nature 281 (1979), S. 237-238 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Thromboxane B2 was crystallised from ethyl acetate as colourless, transparent, monoclinic laths following suggestions offered by Hanessian4. The space group is ?21? with unit cell data a = 9.971(3), b = 40.45(2), c = 5.510(2) ?, = 102.5(1), ? = 4, £)obs (flotation) = 1.14 lg cm3, Z〉cak= ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/281237a0
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  • 9
    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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  • 10
    Electronic Resource
    Electronic Resource
    Molecular scene analysis: application of a topogical approach to the automated interpretation of protein electron-density maps (1994)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 50 (1994), S. 155-166 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Methods to assist in the spatial and visual analysis of electron-density maps have been investigated as part of a project in molecular scene analysis [Fortier, Castleden, Glasgow, Conklin, Walmsley, Leherte & Allen (1993). Acta Cryst. D49, 168–178]. In particular, the usefulness of the topological approach for the segmentation of medium-resolution (3 Å) maps of proteins and their interpretation in terms of structural motifs has been assessed. The approach followed is that proposed by Johnson [Johnson (1977). ORCRIT. The Oak Ridge Critical Point Network Program. Chemistry Division, Oak Ridge National Laboratory, USA] which provides a global representation of the electron-density distribution through the location, identification and linkage of its critical points. In the first part of the study, the topological approach was applied to calculated maps of three proteins of small to medium size so as to develop a methodology that could then be used for analyzing maps of medium resolution. The methodology was then applied to both calculated and experimental maps of penicillopepsin at 3 Å resolution. The study shows that the networks of critical points can provide a useful segmentation of the maps, tracing the protein main chains and capturing their conformation. In addition, these networks can be parsed in terms of secondary-structure motifs, through a geometrical analysis of the critical points. The procedure adopted for secondary-structure recognition, which was phrased in terms of geometry-based rules, provides a basis for a further automated implementation of a more complete set of recognition operations through the use of artificial-intelligence techniques.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444993011345
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