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  • 1
    Digitale Medien
    Digitale Medien
    Crystallographic and thermodynamic comparison of natural and synthetic ligands bound to streptavidin (1992)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 114 (1992), S. 3197-3200 
    Details
    ISSN: 1520-5126
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ja00035a004
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  • 2
    Digitale Medien
    Digitale Medien
    Trefoil aromatics: a potentially new class of aromatic molecules (1983)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 105 (1983), S. 2729-2734 
    Details
    ISSN: 1520-5126
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ja00347a035
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  • 3
    Digitale Medien
    Digitale Medien
    Computer simulation of biological interactions and reactivity (1988)
    Springer
    Journal of computer aided molecular design 1 (1988), S. 313-322 
    Details
    ISSN: 1573-4951
    Schlagwort(e): Electron transfer ; Ion channel ; Micelle ; Molecular dynamics ; Cytochrome c
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Computer simulations of molecular motion provide a useful tool for analyzing dynamic aspects of macromolecular structure and function. In many cases, simulations can be compared to experimental results that provide an average estimate of molecular flexibility. For example, variations in computed molecular motions in different regions of a protein structure can be compared to refined B-values obtained from X-ray crystallographic refinement. Such comparisons both provide a detailed view of the motions responsible for crystalline disorder, and allow an evaluation of how crystal packing affects mobility of groups on the protein surface. In these applications, dynamics simulations provide a means of regenerating the temporal dimension of a structure whose average behavior is experimentally well defined in the crystal lattice. An additional benefit of the detailed and instantaneous view of molecular flexibility offered by simulation methods lies in its potential for exploring infrequent structural fluctuations or dynamic states of molecular association that cannot be examined in detail by X-ray methods, but are suggested on the basis of alternative structural information. For example, studies of the effects of surface chemical modifications on interacting proteins can produce information concerning the sites, if not the exact details, of the intermolecular interactions. The present work describes some applications of molecular dynamics methods to the study of large molecular aggregates whose dynamic properties thus far have precluded detailed structural descriptions. These include simulations of an electrostatically associated electron transfer complex between cytochromes c and b5, some model systems for trans-membrane ion channels, and a phospholipid micelle.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01677279
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  • 4
    Digitale Medien
    Digitale Medien
    Complex coordinates and the Stark effect (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 393-418 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The theories of the dilatation, r → r eiθ, and translation, x → x + iq, transformations as related to the Stark problem are reviewed, and new results obtained. Results for the hydrogen atom n = 1 and n = 2 levels and the 1P0, 2s2p H- shape resonance in dc fields are presented, and the extension to the ac Stark effect made. Spectral estimates are made using the technique of the numerical range and via discussion of several model problems, using both coordinate rotation and coordinate translation.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560140408
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