Ye. K. Aldakul

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.

Atomic structure and plasticity of the MthK-CTX complex investigated by cryo-EM, NMR, and MD simulations

The paper investigates the binding of scorpion toxin CTX to the MthK channel using cryo-EM, NMR, and MD simulations to explain toxin affinity and subtype tolerance.

Selectivity Filter Dynamics Define Ion Conductance and Selectivity Differences in CNG and HCN Channels

This study uses molecular dynamics simulations to compare ion conduction mechanisms in HCN and CNG channels, revealing differences in selectivity filter dynamics that explain their functional divergence.

Atomistic Mechanism of Non-Canonical Voltage Gating in TREK K2P Channels

This paper reveals the atomistic mechanism of voltage gating in TREK K2P channels through molecular dynamics simulations and electrophysiology, showing how SF conformational flexibility and water influx regulate ion permeation.