In biology, the binding of cellular proteins to molecules called ligands produces myriad functions essential for life, ...

Understanding protein–ligand interactions is fundamental to molecular biology and biochemistry. These interactions are at the heart of many cellular processes, from enzyme catalysis to signal ...

The study, “ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models,” is published in the journal Structural Dynamics, as part of a special topic ...

This second ligand binding site, which lies between the membrane and the protein provides a new challenge and opportunity for computational ligand design.

Fit-ligand is a computational algorithm that enables accurate modeling of multiple conformational states of ligands in X-ray crystallography and cryo-electron microscopy (cryo-EM).

The work identified specific interactions between protein and the RNA ligand, which may be targeted with drugs for future antiviral therapies against HIV/AIDS that inhibit the A3G-Vif interaction.

Researchers now offer a simplified method they call ProteinReDiff that uses artificial intelligence to speed the redesign of ligand-binding proteins.

They then were able to redesign selected protein-ligand pairs by stochastically masking amino acids and equivariantly denoising the diffusion model to capture the joint distribution of ligand and ...

The study, “ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models,” is published in the journal Structural Dynamics, as part of a special topic ...