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GPCR and Other Proteins: Predictions of Structures and Ligand Binding

Goddard, William A., III (2021) GPCR and Other Proteins: Predictions of Structures and Ligand Binding. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1297-1324. ISBN 978-3-030-18777-4.

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In 1998 Vaidehi Nagarajan and I initiated a project to predict the structures of G protein-coupled receptors (GPCR) from first principles (there were no crystal structures at the time). Our early methods were successful in predicting fairly accurate structures for several GPCRs, and we published the first GPCR crystal structures. First for olfactory receptors and then in 2004, the dopamine D₂ and adrenergic b2 structures. The first experimental X-ray crystallography structure was for bovine rhodopsin and then for b2 AR in 2005, which showed that our 1st principle structure was rather accurate. Later we used the templates of transmembrane tilt from experiment to develop methods for predicting the low energy packing of GPCRs sufficiently stable to bind to ligands, with a number of successes. More recently, we have focused on the mechanism by which the GPCR attached to a Gprotein activates the G protein after binding an agonis.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
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Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-072017019
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107745
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 18:59
Last Modified:16 Nov 2021 19:05

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