Shaoyong Lu

Ligand-Dependent Affinity but State-Dominated Efficacy in Structure-Based GPCR Pharmacology Prediction

Abstract High accuracy in structure-based prediction of G protein-coupled receptor (GPCR) efficacy may reflect the receptor state rather than ligand-specific information. We addressed these information sources using state rules, ligand-blind baselines, matched receptor-state cont...

Untangling the Molecular Mechanism of SpCas9 HNH Domain Checkpoint Activation: A Gear-and-Wedge Fitting Model

Abstract The CRISPR-associated endonuclease Streptococcus pyogenes Cas9 (SpCas9) facilitates site-specific DNA cleavage, with structural transition from the checkpoint state to the catalytic conformation representing a critical activation step. This transition involves an approxi...