Author: OneAngstrom

Molecular modelers often encounter a common obstacle when preparing systems for simulation: deciding which water molecules to keep and which to remove. While certain waters play functional roles in biological systems, many others add unnecessary complexity. The GROMACS Wizard in…

When working on molecular modeling tasks, one common bottleneck is optimizing transition paths between conformational states. This is particularly challenging when the initial paths are rough or unrefined — a scenario many molecular modelers face when striving to predict physically…

Modeling molecular transitions often involves determining accurate pathways between two states—say, a protein-ligand binding event or a conformational change of a macromolecule. However, the challenge lies in refining these paths to obtain physically meaningful, optimized transitions that can reveal key…

Designing custom polymers can often feel daunting, especially when precision and flexibility are critical. Whether you’re modeling biopolymers, crafting molecular scaffolds, or exploring synthetic chains, SAMSON’s Polymer Builder offers an intuitive way to create custom solutions for molecular design and…

For researchers and molecular modelers diving into the intricate world of molecular structures, efficiency and clarity in workflows are vital. With SAMSON AI, the intelligent assistant of the SAMSON platform, you can leverage powerful commands that enhance your productivity and…

One of the key challenges in molecular modeling is identifying accurate ligand unbinding pathways from proteins—a task vital for drug discovery and understanding molecular interactions. With the Ligand Path Finder app in SAMSON, not only can you search for these…

If you’ve ever struggled to track specific molecular changes during dynamic simulations, the ‘Follow Atoms’ animation in SAMSON might be just what you need. This smart animation feature lets the camera automatically follow selected atoms during a simulation, maintaining a…