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Ivan Raich - Structural analysis and molecular modeling


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
Updated: 17.3.2015 12:16, Author: Stephanie Krueger

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