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Molecular modelling of the structural fragments containing the transition element atoms in the crystal structures of metalloproteins.

Supervisor: prof. Ing. Fedor Valach, DrSc.

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Project description:Methods development for the structure solution of the fragments involved in the crystal structures of metalloproteins. Molecular modelling of the structural fragments and quantification of their basicity properties. Structural correlations determination of hydrogen bonds and their structural interpretation for the crystal structures of organic, organometallic and coordination compounds. Prediction of valence-bond structure of anionic fragments in the crystals of proteins. Determination and interpretation of the correlations between the metal-ligand bond lengths in the structures of metalloproteins. The criteria development for reliability testing of the protein crystal structures solved from the X-ray and synchrotron diffraction data.
Kind of project:VEGA ()
Department:Department of Chemical Physics (IPC FCFT)
Project identification:1/3572/06
Project status:Successfully completed
Project start date :01. 01. 2006
Project close date:31. 12. 2008
Number of workers in the project:1
Number of official workers in the project:0