The services offered by the ICSN’s molecular modelling department are as follows:
Modelling of organic compounds
- conformational analysis of organic molecules
- study of reaction mechanisms
- calculation of physical properties (charges, molecular orbitals, steric effects)
- calculation of transition states to explain the stereoselectivity of the reaction
- simulation of circular dichroism (ECD) and NMR spectra using quantum methods
Modelling of biomolecules
- study of protein-ligand and protein-protein interactions (‘drug design’)
- creation of models by homology or with the AlphaFold tool
- protein-ligand and protein-protein docking, virtual screening
- molecular dynamics
- generation of targeted ligand libraries
- structure-activity relationships (pharmacophore)
Don’t hesitate to come and see us and discuss your projects. You can find us on level 3, rooms 309-311.