Current status of multiscale simulations on GPCRs. (April 2019)

• Record Type: Journal Article
• Authors: Durdagi, Serdar; Dogan, Berna; Erol, Ismail; Kayık, Gülru; Aksoydan, Busecan
• Is Part Of: Current opinion in structural biology. Volume 55(2019)
• Page Start: 93
• Page End: 103
• Publication Date: 2019-04
• Subjects: Molecular biology -- Periodicals; 570
• DOI: 10.1016/j.sbi.2019.02.013
• Languages: English
• ISSNs: 0959-440X

Abstract

Highlights: GPCRs are key targets for cell signaling and are of great interest to both the pharmaceutical industry and academy. In this review, recent approaches and applications of multiscale simulations on GPCRs are highlighted. With increasing number of solved GPCR structures, MD-based hybrid modeling may play a major role in GPCR computations. Abstract : Membrane receptors couple signaling pathways using various mechanisms. G Protein-Coupled Receptors (GPCRs) represent the largest class of membrane proteins involved in signal transduction across the biological membranes. They are essential targets for cell signaling and are of great commercial interest to the pharmaceutical industry. Recent advances made in molecular biology and computational chemistry offer a range of simulation and multiscale modeling tools for the definition and analysis of protein–ligand, protein–protein, and protein–membrane interactions. The development of new techniques on statistical methods and free energy simulations help to predict novel optimal ligands, G protein specificity and oligomerization. The identification of the ligand-binding activation mechanisms and atomistic determinants as well as the interactions of intracellular binding partners that bind to GPCR targets in different coupling states will provide greater safety in human life. In this review, recent approaches and applications of multiscale simulations on GPCRs were highlighted.