Computational Advances in GPCR Structure Prediction

Jenelle Bray, California Institute of Technology


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.

Abstract Author(s): Jenelle Bray, William A. Goddard III