Using molecular models to understand structure/response relationships in olfactory receptors

11/19/99


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Table of Contents

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

Author: Wely Floriano

Email: wely@wag.caltech.edu

Home Page: http://www.wag.caltech.edu