BiophysicsbioRxivPreprint
Prediction of TdP Arrhythmia Risk Through Molecular Simulations of Conformation-specific Drug Interactions with the hERG K+, NaV1.5, and CaV1.2 Channels
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University of California, DavisORCID 0000-0002-1684-6073Unclaimed ORCID profile · follow to get notified of new preprints
2 papers
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John R.D. Dawson, Kevin R. DeMarco, Yanxiao Han…·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.