title: Advances in Computational Techniques to Study GPCR-Ligand Recognition.
abstract: G-protein-coupled receptors (GPCRs) are among the most intensely investigated drug targets. The recent revolutions in protein engineering and molecular modeling algorithms have overturned the research paradigm in the GPCR field. While the numerous ligand-bound X-ray structures determined have provided invaluable insights into GPCR structure and function, the development of algorithms exploiting graphics processing units (GPUs) has made the simulation of GPCRs in explicit lipid-water environments feasible within reasonable computation times. In this review we present a survey of the recent advances in structure-based drug design approaches with a particular emphasis on the elucidation of the ligand recognition process in class A GPCRs by means of membrane molecular dynamics (MD) simulations.
authors.affiliation: Molecular Modeling Section (MMS), Dipartimento di Scienze del Farmaco, Università Padova, via Marzolo 5, I-35131 Padova, Italy.
authors.forename: Antonella
authors.initials: A
authors.lastname: Ciancetta
authors.affiliation: Molecular Modeling Section (MMS), Dipartimento di Scienze del Farmaco, Università Padova, via Marzolo 5, I-35131 Padova, Italy.
authors.forename: Davide
authors.initials: D
authors.lastname: Sabbadin
authors.affiliation: Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy.
authors.forename: Stephanie
authors.initials: S
authors.lastname: Federico
authors.affiliation: Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy.
authors.forename: Giampiero
authors.initials: G
authors.lastname: Spalluto
authors.affiliation: Molecular Modeling Section (MMS), Dipartimento di Scienze del Farmaco, Università Padova, via Marzolo 5, I-35131 Padova, Italy. Electronic address: stefano.moro@unipd.it.
authors.forename: Stefano
authors.initials: S
authors.lastname: Moro
mesh_terms: D000595:Amino Acid Sequence; D015195:Drug Design; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D058990:Molecular Targeted Therapy; D017434:Protein Structure, Tertiary; D043562:Receptors, G-Protein-Coupled / Q000819:agonists* / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism
chemical_list: D008024:Ligands; D043562:Receptors, G-Protein-Coupled