G-protein coupled receptors: advances in simulation and drug discovery

Miao, Yinglong; McCammon, J. Andrew

doi:10.1016/j.sbi.2016.06.008

Title: G-protein coupled receptors: advances in simulation and drug discovery

Journal Article · Wed Jun 22 00:00:00 EDT 2016 · Current Opinion in Structural Biology

DOI:https://doi.org/10.1016/j.sbi.2016.06.008· OSTI ID:1478762

Miao, Yinglong ^[1]; McCammon, J. Andrew ^[2]

Univ. of California, San Diego, CA (United States). Howard Hughes Medical Inst. and Dept. of Pharmacology
Univ. of California, San Diego, CA (United States). Howard Hughes Medical Inst., Dept. of Pharmacology, and Dept. of Chemistry and Biochemistry

G-protein coupled receptors (GPCRs), the largest family of human membrane proteins, mediate cellular signaling and represent primary targets of about one third of currently marketed drugs. GPCRs undergo highly dynamic structural transitions during signal transduction, from binding of extracellular ligands to coupling with intracellular effector proteins. Molecular dynamics (MD) simulations have been utilized to investigate GPCR signaling mechanisms (such as pathways of ligand binding and receptor activation/deactivation) and to design novel small-molecule drug candidates. Future research directions point towards modeling cooperative binding of multiple orthosteric and allosteric ligands to GPCRs, GPCR oligomerization and interactions of GPCRs with different intracellular signaling proteins. Lastly, through methodological and supercomputing advances, MD simulations will continue to provide important insights into GPCR signaling mechanisms and further facilitate structure-based drug design.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: MCB1020765; GM31749

OSTI ID:: 1478762

Journal Information:: Current Opinion in Structural Biology, Vol. 41, Issue C; ISSN 0959-440X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 66 works

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Title: G-protein coupled receptors: advances in simulation and drug discovery

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