Author: OneAngstrom

When studying molecular mechanisms—such as ligand unbinding or chemical reactions—it’s often not enough to know just the starting and ending molecular structures. Molecular modelers need to understand the transition path a molecule follows between states, particularly through areas around the…

When exploring molecular systems, staying focused on the part of the system that matters most can be surprisingly difficult. Molecules twist, fold, and shift in complex choreography, and during an animation it’s easy to lose sight of the biologically or…

When preparing animations of molecular systems, one common challenge researchers face is how to manage visibility transitions without manually toggling the display of each component. Whether you are illustrating a protein domain suddenly becoming relevant in a binding event or…

Identifying the minimum energy path between two molecular conformations is a fundamental task in molecular modeling. Whether you’re studying ligand unbinding, conformational rearrangements, or molecular switching, knowing how molecules move from one state to another—the so-called transition path—is key. However,…

Creating compelling and clear molecular presentations can be challenging—especially when you need to guide your audience through 3D molecular structures. One frequent pain point among molecular modelers: how to make the camera smoothly move through scenes and align precisely with…

One of the small but persistent frustrations when working with GROMACS is managing index groups—especially when preparing for analyses that require specific selections such as pull groups, regions of interest, or structural motifs like alpha helices. Default index groups are…

Clarity and visual engagement are key when communicating complex molecular structures and mechanisms. But making your molecular presentations dynamic without overwhelming your audience can be tricky. That’s where the Pulse animation in SAMSON comes in handy. If you’ve ever wanted…

When working on polymer design, especially in computational research or simulations, many molecular modelers run into the same issue: limited library content. You often need to create polymers based on specific monomer units tailored to your system — but hardcoding…