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One of the critical challenges faced by molecular modelers using periodic boundary conditions is ensuring that a solute does not interact with its own periodic images. Mismanagement of this can lead to incorrect forces, invalidating simulations. This is where the…

For molecular modelers seeking precision and efficiency, identifying the exact nodes or structures within a vast molecular model can be a pain point. This is where the Node Specification Language (NSL) in SAMSON shines. Among its many capabilities, logical operators…

For molecular modelers, one of the most significant challenges is creating accurate and interactive molecular simulations. Whether you’re interested in predicting molecular behaviors or refining structures, SAMSON offers powerful tools to streamline these processes. If you’ve been searching for a…

For molecular modelers, workflows often require integrating external Python packages—be it for advanced simulations, custom data analysis, or machine learning implementations. However, installing and managing these packages can sometimes turn into a daunting task. This is where SAMSON’s integrated Python…

Preparing a protein system for transition path analysis can feel daunting, especially if you’re working with complex models with alternate locations, ligands, solvent residues, and ions. But did you know that the Protein Path Finder in the SAMSON Integrative Molecular…

One of the challenges in molecular modeling and materials design is creating complex, custom polymers with repeating sequence patterns. Whether you’re constructing synthetic polymers for material property predictions or drug-polymer conjugates, manually assembling these structures can be tedious and error-prone.…

For molecular modelers, accurately predicting and visualizing ligand unbinding pathways remains a tough challenge. These pathways are highly relevant in drug design as they shed light on how ligands interact with proteins, influencing binding affinity and dynamics. The Ligand Path…