These modules allow the ProteinReDiff framework to capture intricate protein–ligand interactions, improve the fidelity of binding affinity predictions and enable more precise redesigns of ligand ...

Knowledge of the ligand-binding regions is also extremely valuable for structure-based drug design and biological hypothesis generation. Traditional methods for determining binding sites and ...

Seth Wander, MD, PhD, discusses the significance of ESR1 mutations in patients with hormone receptor–positive, HER2-negative ...

Correlation of small structural changes induced by ligand binding with protein function is described here in two typical proteins — one an enzyme, the other a receptor. In the case of the enzyme ...

The farnesoid X receptor (FXR) is a bile acid nuclear receptor that plays a crucial role in regulating bile acid and sterol metabolism.

Our methodologies include: Docking-Based Virtual Screens and Rescoring/Hit Analysis: Employing molecular docking simulations, we perform large-scale virtual screens to predict ligand binding poses and ...

Only one of the proteins stuck: CD47, an immune checkpoint molecule. When the researchers tweaked the ligand-binding site of CD47, they found that Nest1 bound to the same site as CD47’s natural ligand ...

Upon binding to a ligand – which can range from small molecules like cyclic AMP to peptides and large proteins – GPCRs undergo a conformational change that activates heterotrimeric G proteins ...