Allosteric pathway unravelled


Martini-based simulations of a superoxide dismutase protein reveal an allosteric pathway involving an important mutation site. Apart from the biological relevance of this finding, the study is a showcase of how the new Martini 3.0 model is able to capture allosteric coupling in proteins.  For details, see: P.C.T. Souza, S. Thallmair, S.J. Marrink, R. Mera-Adasme. An Allosteric Pathway in SOD1 Unravels the Molecular Mechanism of the G93A ALS-Linked Mutation. J. Phys. Chem. Letters, Just Accepted, 2019.