Crystallochemistry laboratory

Faculty of Chemistry, University of Warsaw

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MAESTRO

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Structure and charge distribution in crystals as a source of information on interactions of pharmaceutical substances ”

 

In the framework of a MAESTRO grant: “Structure and charge distribution in crystals as a source of information on interactions of pharmaceutical substances” awarded to Prof. Krzysztof Woźniak and financed by the Polish National Science Centre (NSC), at the Department of Chemistry, University of Warsaw, Poland. The project regards a challenging topic of withdrawing properties and energy of interactions of small and large biological macromolecules from crystallographic data. Its aims fall in two categories: fundamental research and applications. These are: to develop and to verify a new approach in experimental quantitative charge densities which would allow to incorporate anharmonic vibrations of hydrogen atoms in molecules in the solid state into refinement of molecular and crystal structure and experimental electron density, and to verify a new methodology which would allow to calculate different components of energy of interactions of interesting molecules in the crystalline state. Such new approaches will be then applied to pharmaceutical and biological moieties. Within the frame of this project an extensive refinement of high-resolution X-ray data of pharmaceutical substances and macromolecules with aspherical atom scattering factors will be exploited as well as different pseudoatom data banks used. Applicants are expected to be familiar with the above mentioned tools and techniques.

Last Updated on Thursday, 27 June 2013 16:46  


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