Peeking at G-protein-coupled receptors through the molecular dynamics keyhole

Giuseppe Deganutti, Stefano Moro, Christopher A Reynolds
2019 Future Medicinal Chemistry  
Molecular dynamics is a state of the art computational tool for the investigation of biophysics phenomenon at a molecular scale, as it enables the modeling of dynamic processes, such as conformational motions, molecular solvation and ligand binding. The recent advances in structural biology have led to a bloom in published G-protein-coupled receptor structures, representing a solid and valuable resource for molecular dynamics studies. During the last decade, indeed, a plethora of physiological
more » ... nd pharmacological facets of this membrane protein superfamily have been addressed by means of molecular dynamics simulations, including the activation mechanism, allosterism and, very recently, biased signaling. Here, we try to recapitulate some of the main contributions that molecular dynamics has recently produced in the field.
doi:10.4155/fmc-2018-0393 pmid:30888844 fatcat:edl3qnf5c5glxj5abcmp7l2bc4