02159nas a2200205   4500008004100000020004100041022001400082245006900096210006800165260009100233300001200324490000800336520140300344100002001747700001801767700002601785700002801811700001501839856009901854       2016                        eng d  a978-0-12-803612-9; 978-0-12-803595-5  a0091-679X00aWhat can simulations tell us about GPCRs: integrating the scales0 aWhat can simulations tell us about GPCRs integrating the scales  a525 B Street, Suite 1900, San Diego, CA 92101-4495 USA :bElsevier Academic Press Inc.  a429-4520 v1323 a<p>The functional dynamics of G protein-coupled receptors (GPCRs) encompasses multiple spatiotemporal scales, ranging from femtoseconds to seconds and Angstroms to micrometers. Computational approaches, often in close collaboration with experimental methods, have been invaluable in unraveling GPCR structure and dynamics at these various hierarchical levels. The binding of natural and synthetic ligands to the wild-type and naturally occurring variant receptors have been analyzed by several computational methods. The activation of receptors from the inactive to the active state has been investigated by atomistic simulations and ongoing work on several receptors will help uncover general and receptor-specific mechanisms. The interaction of GPCRs with complex membranes that contain phospholipids and cholesterol have been probed by coarse-grain methods and shown to directly influence receptor association. In this chapter, we discuss computational approaches that have been successful in analyzing each scale of GPCR dynamics. An overview of these approaches will allow a more judicious choice of the appropriate method. We hope that an appreciation of the power of current computational approaches will encourage more critical collaborations. A comprehensive integration of the different approaches over the entire spatiotemporal scales promises to unravel new facets of GPCR function.</p>1 aSengupta, Durba1 aJoshi, Manali1 aAthale, Chaitanya, A.1 aChattopadhyay, Amitabha1 aShukla, AK  uhttps://library.ncl.res.in/content/what-can-simulations-tell-us-about-gpcrs-integrating-scales