Author: OneAngstrom

One common pain point in molecular modeling is accurately and efficiently defining the binding site for docking studies. Reproducibility, speed, and the likelihood of successful docking all rely on this small but critical step. Fortunately, for users of the FITTED…

One of the most common roadblocks in running production Molecular Dynamics (MD) simulations is selecting the correct input structure. A few missteps here can lead to errors mid-simulation or, worse, misleading results. Fortunately, the GROMACS Wizard in SAMSON offers a…

If you’ve ever worked on setting up molecular dynamics (MD) simulations with GROMACS, you’ve probably found yourself manually editing .mdp parameter files — sometimes copying from old projects, sometimes googling obscure keywords. For molecular modelers juggling complex systems, this process…

When preparing animations of molecular systems, one common challenge is smoothly revealing the components of a model to highlight transformations, interactions, or structural relationships. Molecular modelers often need to control how and when elements appear during visualizations to maintain clarity…

Many molecular modelers face the same issue when trying to present complex molecular structures or processes through animations: everything moves too quickly for their audience to follow 👀. You’ve likely spent hours crafting a presentation in SAMSON, carefully selecting keyframes…

Index groups are essential in molecular dynamics simulations—they allow you to define specific atomic groups for further analysis or to apply forces during a simulation. GROMACS automatically generates standard index groups like Protein, Water, and Ions. But often, modelers need…

Whether you’re analyzing the dynamics of a ligand interacting with its binding pocket or observing the conformational changes of a flexible protein domain, maintaining a clear visual focus on the region of interest throughout a molecular animation can be difficult.…

In scientific visualization, clarity is key. Molecular modelers often struggle to convey transitions over time—such as decay, motion, or a process that reveals structures progressively—while maintaining visual coherence. If you’ve ever needed to make parts of your molecular model fade…

Running molecular dynamics (MD) simulations often involves long preparation steps, software installation and compilation, and configuration of local computing resources. If you’re working in a constrained environment (e.g., a classroom, a shared lab PC, or just traveling with a lightweight…

Communicating molecular interactions often involves not only showing how components come together, but also how they come apart. Whether you’re demonstrating ligand departure, the dissociation of a protein complex, or just separating structural components in a clear visual, choosing the…