Conformational Analysis of Environmental Agents: Use of X-Ray Crystallographic Data to Determine Molecular Reactivity
نویسندگان
چکیده
منابع مشابه
Conformational analysis of environmental agents: use of X-ray crystallographic data to determine molecular reactivity.
This paper explores the use of crystallographic techniques as an aid in understanding the molecular reactivities of a number of agents that are of concern to pharmacologists and toxicologists. The selected examples demonstrate the role of structural data in the determination of absolute configuration, configurational flexibility and active-site topology for a reactive species. For example, the ...
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چکیده ندارد.
15 صفحه اولThe use of X-ray crystallography to determine absolute configuration.
Essential background on the determination of absolute configuration by way of single-crystal X-ray diffraction (XRD) is presented. The use and limitations of an internal chiral reference are described. The physical model underlying the Flack parameter is explained. Absolute structure and absolute configuration are defined and their similarities and differences are highlighted. The necessary con...
متن کاملUse of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal.
The molecular packing in a polymer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which intr...
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ژورنال
عنوان ژورنال: Environmental Health Perspectives
سال: 1985
ISSN: 0091-6765
DOI: 10.2307/3430070