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  • 1
    Electronic Resource
    Electronic Resource
    Building self-avoiding lattice models of proteins using a self-consistent field optimization (1996)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 26 (1996), S. 1-8 
    Details
    ISSN: 0887-3585
    Keywords: lattice models of proteins ; self-consistent field optimization ; self-avoiding ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: We present an algorithm to build self-avoiding lattice models of chain molecules with low RMS deviation from their actual 3D structures. To find the optimal coordinates for the lattice chain model, we minimize a function that consists of three terms: (1) the sum of squared deviations of link coordinates on a lattice from their off-lattice values, (2) the sum of “short-range” terms, penalizing violation of chain connectivity, and (3) the sum of “long-range” repulsive terms, penalizing chain self-intersections. We treat this function as a chain molecule “energy” and minimize it using self-consistent field (SCF) theory to represent the pairwise link repulsions as 3D fields acting on the links. The statistical mechanics of chain molecules enables computation of the chain distribution in this field on the lattice. The field is refined by iteration to become self-consistent with the chain distribution, then dynamic programming is used to find the optimal lattice model as the “lowest-energy” chain pathway in this SCF. We have tested the method on one of the coarsest (and most difficult) lattices used for model building on proteins of all structural types and show that the method is adequate for building self-avoiding models of proteins with low RMS deviations from the actual structures. © 1996 Wiley-Liss, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Accurate general method for lattice approximation of three-dimensional structure of a chain molecule (1995)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 22 (1995), S. 100-109 
    Details
    ISSN: 0887-3585
    Keywords: protein structure ; RNA structure ; lattice model ; chain connectivity ; self-avoiding ; dynamic programming ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: An algorithm based on dynamic programming gives the lattice models having the minimal RMS deviations from the actual folds of protein (RNA, etc.) chains for a given lattice and a given orientation of the macromolecule relative to the lattice. The algorithm is applicable for 3-D lattices of any kind. The accuracy of the lattice approximation increases when the distance between neighbor chain links is not rigidly fixed. Special repulsive potentials facilitate generation of self-avoiding lattice chains. The results of model building show the efficiency and precisionof this proposed general method when compared with others. © 1995 Wiley-Liss, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prot.340220203
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    A Versatile Synthetic Method for Preparing 1,2,3,5-Tetrasubstituted Pyrroles Using Isothiocyanates and 2-Alkynyl Ethers or 2-Alkynylamines as Building Units (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 2663-2664 
    Details
    ISSN: 1434-193X
    Keywords: Metallations ; Copper ; Homogeneous catalysis ; Cyclizations ; Regioselectivity ; Azatrienes ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A fundamentally new approach for the construction of pyrrole rings is exemplified by highly efficient one-pot syntheses of 1,2,3,5-tetrasubstituted pyrroles starting from alkyl isothiocyanates and 2-alkynylamines or 2-alkynyl ethers.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    One-Pot Syntheses of 2-N-Alkylamino-, 2-N-Phenylamino-, 2-N, N-Dialkylamino-, and 2-N-Alkyl-N-phenylaminothiophenes (1998)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1998 (1998), S. 253-256 
    Details
    ISSN: 1434-193X
    Keywords: Isothiocyanates ; Acetylenes ; Allenes ; Cyclization ; Thiophenes ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A number of 2-N-alkylamino- or 2-N-phenylamino-, 2-N, N-dialkylamino-, and 2-N-alkyl-N-phenylaminothiophenes have been prepared in good yields by adding a solution of tert-butylalcohol and potassium tert-butoxide in dimethylsulfoxide to a solution of the adduct from a lithiated 1-alkyne, RCH2C≡CLi, or the lithiated allene, tBuCH=C=CHLi, and isothiocyanate, R′N=C=S, in tetrahydrofuran and subsequently hydrolyzing the reaction mixture or quenching it with methyl iodide.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    [Hg7As4I3](SnI3): Trapping the SnI31- Anion in the Cavities of the Unprecedented Mercury-Arsenic-Iodine Network (2000)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 2000 (2000), S. 265-270 
    Details
    ISSN: 1434-1948
    Keywords: Host-guest compounds ; Tin ; Mercury ; Pnictide halides ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A novel host-guest compound [Hg7As4I3](SnI3) has been prepared by a standard ampoule technique and its crystal structure was determined. It crystallizes in a cubic system [space group P213, a = 13.110(1) Å, Z = 4] with a unique structure type. The crystal structure comprises two parts: the three-dimensional [Hg7As4I3]1+ host network, and the SnI31- guest anions encapsulated in the cavities of the network. The network is built from the As2Hg7 bitetrahedra and As2Hg6 octahedra, which share corners, and contains an additional iodine atom connected to one of the mercury vertices. The SnI31- anion has the shape of a pyramid with the tin atom in a vertex. According to the quantum-chemistry calculations, the geometry of the anion deviates substantially from the equilibrium one, and is influenced by the distant mercury atoms of the host network.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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