Modeling stereospecific drug interactions with beta-adrenergic receptors
John R.D. Dawson, Kevin R. DeMarco, Yanxiao Han, Slava Bekker, Colleen E. Clancy, Vladimir M. Yarov-Yarovoy, Igor V. Vorobyov
The paper develops structural models of beta-1 and beta-2 adrenergic receptors with beta-blockers using RosettaLigand and MD simulations, identifying structural features and stability but not clearly distinguishing stereospecific drug preferences.
bioRxiv · Oct 1, 2023 · PreprintMolecular Biology