Speaker
Song Xie
(Forschungszentrum Jülich)
Description
Computer simulations can provide unique atomistic insights into the molecular mechanisms underlying protein activation. Here, I will focus on two neurobiologically relevant systems: the WAVE regulatory complex (WRC) and the adenosine A2A receptor (A2AR), a G protein-coupled receptor (GPCR). Molecular dynamics simulations of the WRC identified common mechanistic features of autism-associated hyperactive variants, enabling a billion-scale virtual screening campaign targeting one representative mutant. For A2AR, molecular dynamics simulations combined with DFT-based NMR calculations provided the first molecular-level interpretation of activation-dependent ¹⁹F NMR signals.
Author
Song Xie
(Forschungszentrum Jülich)