Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …

Abstract Machine learning plays an increasingly important role in many areas of chemistry
and materials science, being used to predict materials properties, accelerate simulations …

Protein-ligand blind docking is a powerful method for exploring the binding sites of receptors
and the corresponding binding poses of ligands. It has seen wide applications in …

Deep-learning methods have revolutionized protein structure prediction and design but are
presently limited to protein-only systems. We describe RoseTTAFold All-Atom (RFAA), which …

Starches, a storage form of carbohydrates, are a major source of calories in the human diet
and a primary feedstock for bioindustry. We report a chemical-biochemical hybrid pathway …

Abstract Background Huanglian Jiedu Decoction (HLJDD) is a classical herbal formula with
potential efficacy in the treatment of sepsis. However, the main components and potential …

With the recent explosion of chemical libraries beyond a billion molecules, more efficient
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …

Most proteins fold into 3D structures that determine how they function and orchestrate the
biological processes of the cell. Recent developments in computational methods for protein …

Reaction optimization is fundamental to synthetic chemistry, from optimizing the yield of
industrial processes to selecting conditions for the preparation of medicinal candidates …

Fragment-based drug discovery has been an effective paradigm in early-stage drug
development. An open challenge in this area is designing linkers between disconnected …