Structural Analysis and Molecular Modelling
Group of Ivan Raich
We focus on the detailed study of the three-dimensional arrangement of small as well as larger biomolecules, such as mono- and oligosaccharides, steroids, and other compounds, both experimentally using a wide range of spectroscopic methods and theoretically through appropriate computational approaches and molecular modelling.
A further step is the calculation or prediction of various physicochemical, chemical, pharmacological, and biological properties of these molecules, including compounds that have not yet been synthesized. This research therefore spans a number of disciplines, including:
- stereochemistry and conformational analysis
- spectroscopic (NMR, IR, UV, MS) and chiroptical properties (CD, VCD, ROA)
- chemical kinetics and reaction mechanisms
- structural biochemistry and biology
- biochemistry and pharmacology
- forensic analysis
Examples of research topics studied in recent years include:
Stereochemistry and Conformational Analysis
- Dynamics of conformational changes in simple furanose carbohydrates, which serve as models for the fundamental sugar building blocks of DNA and RNA
- Conformational analysis of pseudodisaccharides (C-disaccharides) as potential glycosidase inhibitors
Spectroscopic and Chiroptical Properties
- Calculations of NMR and IR spectra of small bioorganic molecules, including the effect of solvation
- Optical rotation, optical rotatory dispersion, and vibrational circular dichroism as sensitive indicators of equilibrium conformations of compounds in solution
Chemical Kinetics and Reaction Mechanisms
- Selectivity of nucleophilic opening of three-membered oxirane rings
- Selectivity, mechanisms, and catalysts for carbohydrate acetylation
Biochemistry and Pharmacology
- Interactions of enzymes with carbohydrate and other substrates
- Prediction of lipophilicity, solubility, and other pharmacological properties of compounds
Forensic Analysis
- Prediction of spectral properties of new synthetic drugs and the study of their interactions with receptors