title: Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins.
abstract: G protein coupled receptors (GPCRs) and intrinsic disordered proteins (IDPs) are key players for neuronal function and dysfunction. Unfortunately, their structural characterization is lacking in most cases. From one hand, no experimental structure has been determined for the two largest GPCRs subfamilies, both key proteins in neuronal pathways. These are the odorant (450 members out of 900 human GPCRs) and the bitter taste receptors (25 members) subfamilies. On the other hand, also IDPs structural characterization is highly non-trivial. They exist as dynamic, highly flexible structural ensembles that undergo conformational conversions on a wide range of timescales, spanning from picoseconds to milliseconds. Computational methods may be of great help to characterize these neuronal proteins. Here we review recent progress from our lab and other groups to develop and apply in silico methods for structural predictions of these highly relevant, fascinating and challenging systems.
authors: Computational Biophysics, German Research School for Simulation Sciences, and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, 52425 Jülich, Germany; Jülich Supercomputing Centre, Forschungszentrum Jülich, 52425 Jülich, Germany.
authors: Giulia
authors: G
authors: Rossetti
authors: Computational Biophysics, German Research School for Simulation Sciences, and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, 52425 Jülich, Germany.
authors: Domenica
authors: D
authors: Dibenedetto
authors: Computational Biophysics, German Research School for Simulation Sciences, and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, 52425 Jülich, Germany.
authors: Vania
authors: V
authors: Calandrini
authors: Computational Biophysics, German Research School for Simulation Sciences, and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, 52425 Jülich, Germany; Department of Biotechnology, University of Verona, Ca' Vignal 1, Strada le Grazie 15, Verona 37134, Italy. Electronic address: alejandro.giorgetti@univr.it.
authors: Alejandro
authors: A
authors: Giorgetti
authors: Computational Biophysics, German Research School for Simulation Sciences, and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, 52425 Jülich, Germany.
authors: Paolo
authors: P
authors: Carloni
mesh_terms: D000818:Animals; D003198:Computer Simulation; D006801:Humans; D064267:Intrinsically Disordered Proteins / Q000737:chemistry* / Q000378:metabolism; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D009446:Neurobiology; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry* / Q000378:metabolism
chemical_list: D064267:Intrinsically Disordered Proteins; D043562:Receptors, G-Protein-Coupled
keywords: Bioinformatics; Computational biophysics; G-protein coupled receptors; Intrinsic disordered proteins