LAUSR

Use of Solvent Mapping for Characterizing the Binding Site and for Predicting the Inhibition of the Human Ether-á-Go-Go-Related K+ Channel.

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2 Published in 2022 at "Chemical research in toxicology"

DOI: 10.1021/acs.chemrestox.2c00036

Abstract: Molecular dynamics was used to optimize the droperidol-hERG complex obtained from docking. To accommodate the inhibitor, residues T623, S624, V625, G648, Y652, and F656 did not move significantly during the simulation, while F627 moved significantly.… read more here.

Keywords: solvent mapping; human ether; binding site; site ... See more keywords