Kevin R. DeMarco

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.

This paper develops a multiscale computational model to predict cardiotoxicity from drug chemistry to cardiac rhythm, validated using clinical data and showing high predictive accuracy for arrhythmia vulnerability.