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
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
Email: vaid@wag.caltech.edu
Home Page: http://www.wag.caltech.edu