Making Protein-Ligand Docking Results Easier to Interpret

When running protein-ligand docking simulations, getting results is only the first step. The real challenge often lies in interpreting those results—especially for complex systems—and sharing them in a clear and insightful way. If you've tried to analyze docking poses in…

Speeding Up NMR Structure Prediction by Assigning Methyl Groups

For molecular modelers working with protein-ligand complexes, Nuclear Magnetic Resonance (NMR) remains a go-to experimental method when X-ray crystallography becomes impractical. However, interpreting NMR data in silico, especially ambiguous NOESY peaks involving unassigned methyls, can quickly turn computationally expensive. When…