Author: OneAngstrom

When working with complex protein-ligand systems in solution, one of the biggest bottlenecks in using Nuclear Magnetic Resonance (NMR) data—especially for integrative modeling—is the time it can take for structure prediction tools to evaluate all possible methyl group combinations. If…

Visual clarity is a recurring challenge in molecular modeling. When working with complex structures—particularly in 3D—being able to intuitively grasp spatial relationships between atoms and molecules can significantly improve understanding and communication. Whether you’re preparing publications, creating teaching materials, or…

When preparing a biomolecular system for simulations in GROMACS, one common step is to remove water molecules from the structure. However, indiscriminately deleting all water can lead to the removal of functionally important or tightly bound waters, especially those located…

One persistent challenge for molecular modelers is the need to rebuild molecular topologies every time structural changes occur. Whether you’re exploring reaction pathways, molecular docking, or simply correcting a bond type, switching between building mode and simulation mode can disrupt…

Sharing reproducible, working molecular models with others—students, colleagues, or collaborators—can be a challenge when your workflow depends on multiple scripts, data files, or third-party tools. How often have you sent a Python script over email or GitHub, only to have…

When working with molecular models, it’s often crucial to examine which atoms or residues are near a specific site of interest. Whether you’re studying binding pockets, analyzing molecular interactions, or inspecting local environments, being able to precisely select nearby nodes…

When presenting molecular systems, especially in animations, clarity of focus can make all the difference. Whether you’re creating a visual explanation for a complex biomolecular interaction or preparing insightful imagery for publication or teaching, the ability to zoom smoothly into…

For molecular modelers juggling different tools, scripts, and data files, maintaining consistency, reproducibility, and portability across projects often becomes a challenge. Whether you’re working on protein-ligand docking, simulating reaction mechanisms, or analyzing trajectories, your work usually relies on custom scripts,…

When building or modifying molecular models, structure alignment may seem like a small step—but it can have a big impact. Misaligned atoms or molecules can lead to misleading visuals, unnecessary complexity during simulation, or trouble when exporting for publications or…