We focus on the detailed study of the 3D arrangements of small and larger biomolecules, like mono- and oligosaccharides, steroids and other compounds—either experimentally, using various spectral methods; or theoretically, using appropriate computational procedures and molecular modeling.
A further step involves calculation or prediction of the various physico-chemical, chemical, as well as pharmacological or biological properties of these molecules, including those that have not been synthetized yet. These problems encompass several disciplines such as:
- stereochemistry and conformational analysis
- spectral (NMR, IR, UV, MS) and chiroptical properties (CD, VCD, ROA)
- chemical kinetics and reaction mechanisms
- structural biochemistry and biology
- biochemistry and pharmacology
- forensic analysis
Some recent research topics as examples:
Stereochemistry and conformational analysis
- Dynamics of conformational changes of simple furanose saccharides which serve as a model of the principal carbohydrate component of DNA and RNA
- Conformational analysis of pseudo disaccharides (C-disaccharides) as potential glycosidase inhibitors
Spectral and chiroptical properties
- Calculations of the NMR and IR spectra of smaller bioorganic molecules; the effect of solvation
- Optical rotation, optical rotational dispersion and vibrational circular dichroism as sensitive indicators of equilibrium solution conformations of various bioorganic molecules
Chemical kinetics and reaction mechanisms
- Selectivity of nucleophilic cleavage of the three-membered oxirane ring
- Selectivity, mechanism and catalysts for acetylation of saccharides
Biochemistry and pharmacology
- Interaction of enzymes with carbohydrate as well as other substrates
- Predictions of lipophilicity, solubility and other pharmacological properties of compounds
Forensic analysis
- Prediction of spectral properties of novel synthetic drugs of abuse and study of their interactions with receptors