Generative AI is rapidly transforming the frontier of research in computational structural
biology. Indeed, recent successes have substantially advanced protein design and drug …

The effects of ligand binding on protein structures and their in vivo functions carry numerous
implications for modern biomedical research and biotechnology development efforts such as …

Accurate prediction of protein-ligand binding structures, a task known as molecular docking
is crucial for drug design but remains challenging. While deep learning has shown promise …

This work introduces GeoDirDock (GDD), a novel approach to molecular docking that
enhances the accuracy and physical plausibility of ligand docking predictions. GDD guides …

A significant amount of protein function requires binding small molecules, including
enzymatic catalysis. As such, designing binding pockets for small molecules has several …