Using molecular models to understand structure/response relationships in olfactory receptors
Objective
The Mouse Olfactory receptor 49 (OR49) Model
Ligand list
Where do the ligands go ?
How can we find out ?
Docking protocol
Mapping possible binding sites
Defining regions for docking Region 1
Defining regions for docking Regions 2 to 5
Simulation Details Docking
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
Conclusions
Where we go from here
Email: wely@wag.caltech.edu
Home Page: http://www.wag.caltech.edu