Author: OneAngstrom

When exploring and presenting molecular structures, visual clarity can make a significant difference. Molecular modelers and science communicators often need to rotate a molecule to showcase its shape, symmetry, or orientation relative to other molecules or fields. But executing this…

When fine-tuning molecular structures, one common challenge is minimizing only a subset of atoms without disturbing the rest of the system. This might be needed, for example, when adjusting a flexible loop in a protein or fixing a local geometry,…

Molecular modelers often run into situations where a software tool feels limiting. You might want to visualize your data in a particular way, run a new kind of simulation, or open a specific file format, but your tools just don’t…

Molecular simulations can be computationally intensive. Running extensive molecular dynamics (MD) simulations with GROMACS often requires significant local hardware resources, time, and configuration. This becomes a common bottleneck for researchers and students alike who need results but lack high-performance machines…

Designing and optimizing molecular libraries can be a time-consuming and repetitive process, particularly when you need to generate compound variations by swapping out functional groups or fragments. If you’ve ever wanted to explore isosteric replacements or quickly prototype a series…

When working with protein-ligand systems, one of the recurring challenges in computational modeling is understanding how a ligand exits its binding site. The process isn’t always intuitive, especially in complex or embedded binding pockets. SAMSON’s Ligand Path Finder app offers…

For molecular modelers and nanoscientists working with carbon nanotubes (CNTs), setting up accurate atomic models can be a time-consuming and error-prone process. Whether you’re studying transport mechanisms, conducting materials simulations, or designing nanodevices, being able to generate and customize CNTs…