Luigi Catacuzzeno

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.

The paper estimates current-voltage characteristics of K+ channels using Markov State Models from MD simulations, showing agreement with direct simulations at low potentials.

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.