When setting up molecular dynamics simulations, especially those involving biomolecules in solution, minimizing unnecessary computation is essential. One often-overlooked factor that can dramatically improve efficiency is the choice of unit cell shape when defining periodic boundary conditions (PBCs). If you’ve…

When studying molecular interactions, understanding how specific atoms move along a reaction or unbinding pathway can reveal critical insights. Whether you’re preparing reaction coordinate input files for enhanced sampling, or trying to isolate ligand movement for free energy calculations, exporting…

In molecular simulation and visualization, it’s common to animate a system over time—watching proteins fold, ligands bind, or large molecular assemblies rearrange themselves. As these events unfold, a typical viewer wants to stay focused on a particular region of interest—perhaps…

When performing molecular modeling, it’s common to want to optimize only a specific part of a molecule while keeping the rest unchanged—for example, when adjusting a binding site or relaxing a region around a mutation. However, many molecular modelers run…

When working on complex molecular modeling projects, there’s often a need to open and compare several molecular structures, run different types of simulations, or organize exploratory paths independently. For researchers using SAMSON, knowing how to work efficiently with multiple documents…

If you’re a molecular modeler, you know how even the simplest software upgrades or new tools can throw off your workflow. Each platform has its own interfaces, buttons tucked into menus, and features waiting to be discovered—if only you knew…

When presenting molecular systems, whether in talks, videos, or tutorials, it’s often not just about the structures themselves—it’s also about how you show them. Smooth camera movement can make a huge difference in the clarity and engagement of your visualizations.…

Every molecular modeler has experienced it: the repetitive tasks that slow you down—selecting residues, hiding surfaces, zooming into a binding site. While necessary, these routines often eat up time you’d rather spend diving into molecular insights. If you’ve ever wished…

For many scientists exploring complex molecular systems, simulations can quickly become computationally intensive. Whether you’re studying membrane proteins, large biomolecular complexes, or running long timescale molecular dynamics (MD) simulations, the need for scalable resources often goes beyond what a typical…