Author: OneAngstrom

In the world of molecular modeling, tracking dynamic conformational changes can often feel like a daunting task. If you’ve ever struggled to analyze rotamers or backbone torsions or wished for better insights into the collective twisting motions of molecules, SAMSON’s…

For molecular modelers, exploring analogue series to study variations in chemistry can be a tedious process. Wouldn’t it be convenient to quickly replace or attach atoms or groups in a molecule based on patterns, and immediately visualize the results? With…

For molecular modelers diving into the world of molecular dynamics simulations, one common challenge is ensuring that their systems are stable and ready for realistic simulations. This often requires an essential step: energy minimization. So, what exactly does energy minimization…

One of the frustrating challenges for molecular modelers is preparing detailed systems for simulations, especially when seeking to analyze specific subsets of molecules. Thankfully, the GROMACS Wizard in SAMSON simplifies this through its option to add custom index groups. Whether…

For molecular modelers working with GROMACS, one recurring challenge is the need to define specific subsets of atoms or residues that go beyond the standard index groups automatically generated by the software. These custom index groups are often required for…

For molecular modelers, a recurring challenge is achieving precise spatial depth perception in complex molecular structures. Whether you’re analyzing proteins, designing ligands, or exploring molecular interactions, understanding spatial relationships is critical. One of the tools that can significantly improve depth…

For many molecular modelers, moving from raw simulation data to actionable insights can be daunting. One such case arises when working with umbrella sampling simulations — extracting a Potential of Mean Force (PMF) profile can feel like a challenging step.…

For molecular modelers, tracking how a molecular structure changes in shape and size over a trajectory is a fundamental part of analyzing systems. Are your molecules compacting, expanding, or showing large-scale shape transformations? These are often the key questions when…

For molecular modelers, managing complex molecular hierarchies can often become a challenging task. Models frequently grow in complexity with multiple molecules, residues, atoms, and other associated data, creating the need for an intuitive way to organize and interact with structures.…