Modelling mechanisms in supramolecular Chemistry

A computational approach often used for small molecules is the characterization of their potential energy surface. In this presentation, the above approach is applied in three examples of important supramolecular processes:

1) The intertwining process pathway of two oligo-pyridinecarboxyamide strands forming a double helix is found to consist of a series of discrete steps where the tail of one of the strands proceeds inside the other single strand in an eddy-like process.

2) The potential energy surface of the helix coil conversion of a polypeptide with 33 residues is calculated and tested in a kinetic model that provides reasonable agreement with temperature dependent experiments.

3) Molecular modelling studies show that the mechanism of DNA Triple Helix formation may be divided in three parts: nucleation, zipping and a final slippage. Details on the structures of reactants, products, intermediates, and transition states involved in the zipping process may be used to rationalize and predict triplex stability.

Speaker: Alessandro Ventiurini
Senior Researcher, Consiglio Nazionale della Ricerca, Bologna
Time: Monday, 7 January 2008, 13:00