Computational assay of hERG ion permeation and its modulation by small-molecule compounds
The human ether-a-go-go-related gene (hERG) potassium channel is an important off-target in drug discovery, as its inhibition can disrupt cardiac repolarisation and cause potentially fatal arrhythmias. Despite its importance, the molecular mechanisms underlying hERG ion permeation and its modulation by small molecules remain elusive. Here, we use molecular dynamics simulations to reproduce…
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