Author: OneAngstrom

For molecular modelers, symmetry plays a key role in simplifying complex structures. Whether you’re investigating viral capsids, protein complexes, or designing nanomaterials, identifying symmetry axes can save you time and computational effort. In this post, we delve into how the…

In molecular modeling and simulations, visualizing molecular motions can provide crucial insights into the behavior and interactions of complex systems. Yet, how often do you struggle to easily represent dynamic movements, such as oscillations or rocking motions? If this rings…

For molecular modelers, ensuring residues within a protein structure fall into energetically favorable conformations can feel like navigating a maze. Misplaced residues might lead to inaccuracies in simulations or hinder refinement processes, making this a critical step for achieving reliable…

Molecular modelers often face challenges when studying ligand motion or analyzing paths for reaction coordinate studies. Whether you’re conducting free energy calculations or visualizing ligand exit pathways, precise trajectory data is essential. Fortunately, SAMSON’s Export Along Paths extension offers a…

Understanding protein conformational transitions is a central challenge for molecular modelers. These transitions often govern the functionality of proteins, but tracing the paths between starting and target conformations can be a difficult task. This is where the Protein Path Finder…

Setting up simulations to study molecular behaviors is often complex, but GROMACS Wizard in SAMSON makes it easier, especially for tasks like Center-of-Mass (COM) pulling. If you’re wondering how to set up a precise simulation where you pull a specific…

Tracking the motion of molecules is a key task for molecular modelers studying processes like ligand binding, protein conformational changes, or diffusion. The Pathlines visual model in the SAMSON molecular design platform provides an intuitive way to visualize the center-of-mass…