We have made several advances in the computational prediction of G-Protein Coupled Receptor (GPCR) structures. Our methods allow more sampling of conformational space, which enables us to predict an ensemble of low-lying structures. This ensemble of structures gives structure predictions that can aid in drug design, and it also can lead to more insights on activation. The methods have been validated by comparison to the available experimental GPCR crystal structures.
California Institute of Technology
Computational Advances in GPCR Structure Prediction
Area of Study