| Structure, stability and reactivity and other properties of supramolecular systems are studied by molecular modelling approaches, especially by quantum and molecular mechanics and its relative techniques. Key molecules in our projects are calixarene derivatives. Calixarene ligands can generally interact with cations, anions, neutral species and their various combinations in dependence on character of other functional groups bonded to the basic skeleton. Other fascinating aspect of calixarenes is also their conformational variability and formation of stable and separable conformers with different reactivity and binding abilities. Structural and thermodynamics aspects of these changes are studied in close cooperation with NMR spectroscopy and X-ray crystallography. Quantum mechanics and molecular dynamics are used also for rational design of new water-soluble calixarene ligands with effective ability to bind biologically important compounds like sugars, peptides, etc. |
