Premium
Molecular Dynamics Simulations of G Protein‐Coupled Receptors
Author(s) -
Bruno Agostino,
Costantino Gabriele
Publication year - 2012
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201100138
Subject(s) - g protein coupled receptor , druggability , computational biology , rhodopsin like receptors , flexibility (engineering) , receptor , molecular dynamics , computer science , biology , bioinformatics , chemistry , gene , genetics , mathematics , metabotropic receptor , glutamate receptor , statistics , computational chemistry
G protein‐coupled receptors (GPCRs) constitute the largest family of membrane‐bound receptors with more than 800 members encoded by 351 genes in humans. It has been estimated that more than 50 % of clinically available drugs act on GPCRs, with an amount of 400, 50 and 25 druggable proteins for the class A, B and C, respectively. Furthermore, Class A GPCRs with approximately 25 % of marketed small drugs represent the most attractive pharmaceutical class. The recent availability of high‐resolution 3‐dimensional structures of some GPCRs supports the notion that GPCRs are dynamically versatile, and their functions can be modulated by several factors. In this scenario, molecular dynamics (MD) simulations techniques appear to be crucial when studying GPCR flexibility associated to functioning and ligand recognition. A general overview of biased and unbiased MD techniques is here presented with special emphasis on the recent results obtained in the GPCRs field.