Molecular Models to Understand Structure/Response Relationships in Olfactory Receptors

11/18/99


Click here to start


Table of Contents

Molecular Models to Understand Structure/Response Relationships in Olfactory Receptors

Milestones in the Buck/Shepherd/Goddard collaboration

From Sequence to Atomic Level Structure

What does Atomic Level Modeling Produce

PPT Slide

Modeling Strategy

Assembly of the Helix Bundle

Molecular Dynamics - 1

Molecular Dynamics -2

Solvation Models

PPT Slide

PPT Slide

MPSim - Flow Chart

Simulation of Membranes

Lipid Simulations

Control Simulations with BRDP

Assignment of helices in BRDP

Simulation Details

RBMD Results for BRDP

Addition of Loops

BRDP model comparison

BRDP CRYSTAL DATA blue red yellow decreasing order

Optimized Simulation Conditions

BRDP Model Compared to Crystal Structure CRMS= 5.15A

Helix Barrel view of BRDP Model

Modeling the BRDP crystal structure

BRDP Crystal Dynamics helices CRMS 0.84Ao to 1.06Ao and loops ~ 5Ao

Modeling of Olfactory Receptor mor49

Helix Assignments in mor49

Loops in mor49

Mor49 Model

Side View of mor49 model - disulfide bridges and unpaired Cys.

Mor49 model Helix barrel axis view.

Future Work for Caltech Modeling

More Future Directions

Collaborators

Extra

Author: Vaidehi Nagarajan

Email: vaid@wag.caltech.edu

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