We want to release an AI co-scientist tool built using state of the art models and agentic architectures to enable users to prepare biological structures for a biomolecular simulation. The system will query the literature and use a variety of biomolecular setup tools encapsulated within BSS to perform a variety of tasks that include selecting protonation states, modelling missing atoms, embedding proteins in lipid bilayers, modelling post-translational modifications, docking/co-folding ligands into binding sites, solvating the models. The system will leverage BSS equilibration protocols to thermalise models and output MD ready configurations.
We want to release an AI co-scientist tool built using state of the art models and agentic architectures to enable users to prepare biological structures for a biomolecular simulation. The system will query the literature and use a variety of biomolecular setup tools encapsulated within BSS to perform a variety of tasks that include selecting protonation states, modelling missing atoms, embedding proteins in lipid bilayers, modelling post-translational modifications, docking/co-folding ligands into binding sites, solvating the models. The system will leverage BSS equilibration protocols to thermalise models and output MD ready configurations.