Author: OneAngstrom

Creating molecular animations can be a powerful way to communicate complex structural transitions, conformational changes, or step-by-step molecular mechanisms. However, when presenting these animations, it’s often necessary to slow down or emphasize a particular moment in the animation. For instance,…

One common challenge in protein-protein docking is the overwhelming number of possible orientations to explore. Each additional degree of rotational freedom can substantially increase docking time and the likelihood of false positives. Fortunately, you can reduce these issues by constraining…

Understanding how ligands bind to proteins is at the core of molecular modeling and drug design. But when the complexity of a 3D structure makes it difficult to spot key interaction patterns, zooming out to a clean, clear 2D representation…

Visual clarity is one of the most common challenges in molecular modeling. When molecules are complex and tightly packed, depth perception often becomes difficult — making interpretation, communication, and publishing harder than it should be. If you’ve ever struggled to…

When setting up molecular dynamics simulations with GROMACS, a recurring pain point for researchers is managing index groups. These groups—collections of atoms used to define restraints, pulling, or analysis regions—often need to be manually created through command line inputs in…

Sharing clear and engaging molecular mechanisms is often a challenge in computational modeling. Whether you are preparing for a presentation, creating supplementary materials for a publication, or simply documenting your workflow, showing your molecular model in action can make a…

Searching for specific substructures across a library of molecules is a routine task in cheminformatics, but it can be tedious and error-prone when working with large datasets. If you’ve ever found yourself combing through countless SMILES strings looking for specific…

When studying molecular behavior such as ligand binding and unbinding, free energy calculations, or preparing animations of molecular motion, capturing atom trajectories along computed paths can be crucial. SAMSON’s Export Along Paths extension offers a practical way for molecular modelers…