Using molecular models to understand structure/response relationships in olfactory receptors
The Mouse Olfactory receptor 49 (OR49) Model
Where do the ligands go ?
How can we find out ?
Mapping possible binding sites
Defining regions for dockingRegion 1
Defining regions for dockingRegions 2 to 5
Simulation details.Annealing Molecular Dynamics
Best annealing energies by region
Probable binding site
Docking into the probable binding site
Best annealing energy conformers in the binding site
A closer look at the binding of hexanol into OR49
Complete ligand list
Where we go from here
Home Page: http://www.wag.caltech.edu