Luigi Catacuzzeno

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.

Current-voltage characteristics of K+ channels estimated by MD simulations and Markov State Models

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