Bulgarian Academy of Sciences
Research Interests
Institute of Organic Chemistry with Centre of Phytochemistry

Conformational equilibria and molecular recognition in solution: macrolide antibiotics and natural products, chiral solvating agents. Molecular self-assembly processes.

Molecular mechanics modeling and simulation of the conformational dynamics and energetics of complex molecular systems: native and large-ring cyclodextrins, cyclodextrinic dimers, carcerands, pseudorotaxanes, rotaxanes (linear motors), catenanes (rotary motors). Molecular devices and machines. Motor-molecules. Nanocars and nanotrucks. Multivalency. Molecular electronics. Molecular functional materials. Molecular nanotechnology.

Modelling of molecular crystals. Prediction of the packing of a molecular crystal from the structure of its constituent molecules.

Molecular mechanics force field development.

Quantum mechanical modelling of dispersion and short range repulsive interactions.

Computational modeling of the gem-dimethyl effect, intramolecular cyclization and macro-ring cyclization reactions, the effect of configuration and the degree of substitution at acyl group migration in diastereoisomers of 3-amino-1,2,3-triphenylpropanol systems.

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