Étude des interactions supramoléculaires par modélisation moléculaire
The evolution of computer systems has led to the emergence of molecular modeling. To this end, a variety of mathematical models are now available to simulate various chemical systems.  Using molecular modeling, different types of chemical interactions were observed. From the simplest systems allowing the use of rigorous quantum models, a series of approximations were considered in order to make possible the simulation of increasingly complex molecular systems.  First, time-dependent density fonctional theory has been used to simulate the excitation energies of photoactive molecules. Similarly, time-independent DFT has enabled the simulation of intramolecular hydrogen bonding in the 1,3,5-triazapentadiene system and the rationalization of the stability of the transition states.  Subsequently, molecular dynamics and molecular mechanics were used to simulate the interactions of a trimer of cholic acid with a pyrene in different solvents. This methodology was then used to simulate the interactions of an umbrella-rotaxane at the interface of a biphasic system.  Finally, molecular docking and the concept of scoring functions were used to simulate the intermolecular interactions between a protein molecule and thousands of potential ligands. The results were then used to create a strategy for the development of a new enzyme inhibitor.
Molecular modeling Dft Gaff Fitted Gaussian 1,3,5-triazapentadiene Rotaxane Cholic acid Pyrene