Author: OneAngstrom

When working on molecular systems, it’s common to revisit specific parts of a structure repeatedly: a ligand, a set of residues near the active site, water molecules, binding pockets, and more. Navigating back and forth between these selections can quickly…

In molecular modeling, where precise manipulations and iterative design are crucial, accidental changes can break a workflow—or even worse, lead to unnoticed errors in a complex system. If you’ve ever altered a molecular structure and immediately regretted it, SAMSON’s history…

One common challenge in molecular modeling is making rendered images both visually clear and scientifically appropriate. Whether you’re trying to showcase the hydrophobic pocket of a protein binding site or emphasize a drug interacting with a critical residue, the appearance…

One of the most recurring challenges faced by researchers working with coarse-grained (CG) molecular systems is system preparation. When preparing CG systems for molecular dynamics (MD) simulations using GROMACS, minor parameter misconfigurations can easily lead to inaccurate results or unstable…

If you’re working with covalent inhibitors, you probably know that setting up covalent docking studies can be tricky. From ensuring the correct chemical structure of your ligand to modifying protein residues involved in the covalent interaction, every detail impacts your…

If you’ve ever tried to create a molecular animation and found yourself repeatedly frustrated by parts of the molecule moving when you wish they wouldn’t, you’re not alone. Whether you’re demonstrating a docking mechanism, visualizing a conformational change, or assembling…

Computational molecular scientists often face the frustration of simulation errors caused by incorrect or inconsistent inputs—especially during the NVT equilibration step in molecular dynamics workflows. If you’ve ever encountered unexpected results or crashes at this stage, you’re not alone. One…

When preparing molecular animations, one common challenge is controlling the visibility of structures over time—especially when you need molecules or molecular components to appear exactly at a specific point and remain visible afterwards. This is a frequent need when highlighting…