Choosing the Right Unit Cell for Molecular Simulations

When working on molecular simulations, selecting the right unit cell is a crucial, yet often overlooked, step. The choice of unit cell directly impacts computational efficiency and the accuracy of representing your molecular system under periodic boundary conditions. This post…

A Quick Guide to SAMSON’s Interactive Tutorials.

Molecular modeling can often feel like navigating a maze, especially when switching to a new platform or exploring advanced features. One of the challenges many encounter is understanding how to perform specific tasks efficiently in a complex environment like SAMSON.…

Enhancing Molecular Transition Paths with P-NEB in SAMSON

For molecular modelers seeking to understand the transitions between conformations in a system, optimizing transition paths is often a critical task. Whether you’re exploring ligand unbinding pathways or studying molecular dynamics, defining energy-efficient paths between conformations can be challenging. This…

Visualizing the SARS-CoV-2 Spike Protein in Motion

For molecular modelers diving into the intricacies of SARS-CoV-2 research, understanding the spike protein’s structural dynamics is crucial. The transition of the spike from its closed state to its open state is particularly significant, as this conformational shift enables the…