Lei Shi

The paper identifies structural determinants of nitazene potency at the μ-opioid receptor using functional assays, quantum mechanics, and molecular dynamics simulations.

This study identifies small-molecule inhibitors of beta-arrestins and elucidates their mechanism, offering a framework for modulating GPCR signaling.

The paper develops a transformer-based autoencoder framework to analyze conformational landscapes of β-arrestin 1 tail in basal and active states, revealing modular organization and state-dependent dynamics.

This study identifies structural features of synthetic cannabinoid receptor agonists that confer high-efficacy agonism through bioluminescence resonance energy transfer assays and electrophysiology.

The paper identifies multiple allosteric sites on the D1 dopamine receptor that allow synergistic enhancement of GPCR signaling through combined positive allosteric modulators.

This study investigates how membrane permeability affects the potency of fentanyl and isotonitazene, finding that fentanyl's extreme potency may be due to its ability to accumulate in membranes and repartition to bind receptors.

This study uses molecular dynamics simulations to investigate the conformational changes in β-arrestin 1 during activation by the vasopressin receptor-2.

This paper uses computational methods to model how nitazene derivatives bind to the mu-opioid receptor, identifying key binding modes and interactions.

The paper compiles and filters high-quality DAT pharmacological data to build and compare QSAR models, showing improved predictive power with better data quality and size.

The paper analyzes bitopic ligands for dopamine D2 and D3 receptors, showing that linker structure and stereochemistry significantly influence transducer bias profiles.

The paper investigates how a subtle structural change in modafinil analogs affects their binding to the dopamine transporter, revealing conformational differences between sulfoxide and sulfide substitutions.

This study investigates the effects of a DAT mutation linked to DTDS, showing impaired dopamine function and behavioral deficits in Drosophila, with potential therapeutic implications.

The paper develops new DREADD agonists and a PET radiotracer for improved neuronal activity manipulation and noninvasive projection mapping in neurotheranostics.