Maria Vittoria Leonardi

The wild-type hERG cryo-EM structure fails to support conduction and evolve toward an inactivated-like selectivity filter conformation in molecular dynamics simulations

The study uses molecular dynamics simulations to show that wild-type hERG fails to conduct K+ and evolves toward an inactivated-like conformation, contrasting with the N629D mutant which maintains conductivity.

Building predictive Markov State Models of ion channel permeation from Molecular Dynamics

The paper develops a method to build predictive Markov State Models (MSMs) of ion channel permeation using MD simulations, enabling accurate prediction of ion currents through the KcsA channel.