Anales RANF

Simposium 11: STRUCTURAL INSIGHTS INTO LIGAND BINDING AND DYNAMICS OF P2X RECEPTORS Chairs : Ralf Hausmann (Aachen, Germany) / Diego Dal Ben (Camerino, Italy) Content : The publication of the hP2X3R structures in 2016 has created a solid basis for structural dynamics studies to provide further insights into the functioning of P2XRs. Molecular modelling, docking computations and molecular dynamics simulations allow us to gain a deeper understanding of how these ion channels function at the molecular level. These methods will facilitate molecular and atomistic insights into the mechanisms of ligand binding, gating, ion permeation and desensitization of P2XRs. Two talks will report on molecular dynamics simulations to provide insights into the closed-to-open and open-to-desensitized transition as well as ion permeation in P2XRs. The other two talks will focus on molecular modelling and docking computations to investigate molecular and structural determinants of small-molecule ligand binding and antagonist activity of novel ATP-derivatives. Thus, all talks will present computational studies including molecular modelling, ligand docking or molecular dynamics simulations to give structural insights into ligand binding and structural dynamics of P2XRs.