Kevin R. DeMarco

TL;DR: These calculations revealed several key drug binding sites formed within the pore lumen that can simultaneously accommodate up to two drug molecules and advance the understanding of molecular mechanisms of antiarrhythmic and local anesthetic drug interactions with hNaV1.5.

TL;DR: Novel mechanistic insights emerged at all scales of the system, from the specific nature of proarrhythmic drug interaction with the hERG channel, to the fundamental cellular and tissue-level arrhythmia mechanisms.

TL;DR: Molecular models suggest that oestrogen and dofetilide blockade can concur simultaneously in the hERG channel pore and could lead to important developments in risk stratification and may inform future drug design and screening.

TL;DR: This review is a short survey of the atomistic computational investigations of K+ and Na+ ion channels, focusing on KcsA and several voltage‐gated channels from the KV and NaV families, which have garnered many successes and engendered several long‐standing controversies regarding the nature of their structure–function relationship.

TL;DR: This study highlights notable differences in the permeation and inactivation dynamics in a human channel that displays a nonconventional selectivity filter and finds that N629D mutation significantly stabilizes the SF in a state that is permeable to both K+ and Na+.