Author: OneAngstrom

Exploring how small changes in your molecules impact their behavior is a key activity in molecular modeling, especially during hit expansion or lead optimization. But trying out dozens of variations by hand? That gets tedious quickly. This is where the…

When preparing molecular animations, it can be tricky to control how atoms appear and disappear without overwhelming your audience. In many visualization tools, fading atoms using transparency can cause visual clutter, making it hard to follow the structural changes you…

When working on molecular dynamics simulations with GROMACS, one of the recurring challenges is managing custom index groups. These groups are often necessary for tasks like defining pull groups, analyzing specific parts of your system, or applying targeted constraints. While…

Carbon nanotubes (CNTs) have become essential structures in nanotechnology, offering unique electrical, mechanical, and chemical properties. Researchers often need to create them for simulations or structural modeling. However, what should be a straightforward task often turns into a tedious one:…

In molecular simulations, molecules are constantly moving, transforming, binding, and unbinding. As a researcher or educator, you might want to focus on very specific parts of a molecular system: a ligand entering a binding site, a domain rearrangement, or an…

Creating repetitive molecular structures—such as polymers, nanotubes, or crystal lattices—can be one of the more time-consuming and error-prone tasks in molecular modeling. When you need to replicate molecular fragments with precise positioning, structure builders often find themselves tediously copying, pasting,…

One of the underestimated pain points for many molecular modelers—particularly students, researchers in large institutions, or scientists working on shared systems—is the requirement for administrative privileges to install software. Firewalls, university IT policies, and locked-down systems often add unnecessary friction…

When working with complex molecular systems, scientists and educators often need to rapidly switch between different visualization styles. Whether you want a clean look for publication, an immersive rendering for an animation, or a simplified structure for functional insight, changing…