John R.D. Dawson

This study identifies a non-canonical activation mechanism of CCR9 by CCL25 through structural modeling and mutational analysis, revealing the 30s loop as the key activation region.

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.