Institute of Macromolecular Chemistry

Topic details

Topic NMR crystallography of active pharmaceutical ingredients
Supervisor Jiří Brus, PhD
Consultant Jiri Czernek, PhD
Department NMR Spectroscopy
Description In the NMR Department of the IMC there is an urgent need for lowering the computational cost and at the same time increasing the robustness of the crystal structure prediction-based NMR crystallography approach to structural elucidation of powders and other forms of molecular solids. The project aims at analyses of the crystal-symmetry elements together with other geometry parameters in order to find and implement structural constraints and/or restraints into our NMR crystallography protocol. In addition, extensive database searches of the investigated structural motifs will be used.