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…

Creating Multiple Protein Replicas in SAMSON without Errors

Working on molecular simulations often means scaling up. Whether you’re modeling protein aggregation, crowded cellular environments, or simply running multiple replicas for statistical accuracy, duplicating protein structures is essential. But, if you’ve ever tried this manually, you’ve likely encountered issues…

Cleaning Hundreds of Protein Structures Just Got Simpler

If you work with large structural datasets, you’re probably familiar with the tedium of preparing multiple protein files—removing water molecules, deleting unnecessary ligands, fixing missing atoms—before launching simulations or docking studies. Doing this manually for dozens or even hundreds of…

Make Ligands Appear at the Right Time in Molecular Animations

In molecular modeling, clear communication is essential—especially when presenting molecular interactions in animations. A common challenge arises when trying to control when parts of a model, such as ligands or cofactors, appear during an animation. This is vital for storytelling…