Functional Value

Protocol to prepare user’s germline sequences exposed in UI. New Gaussian-accelerated molecular dynamics equilibration and productions protocols, and new supporting protocols for trajectory analysis available in Discovery Studio Simulation. E

User Experience Value

In Discovery Studio Simulation users can prepare their own germline sequences for antibody modelling. Users can simulate Gaussian-accelerated molecular dynamics (GaMD) for simultaneous unconstrained enhanced sampling and free energy calculations, and perform new MD trajectory analyses. Users can calculate partial charges with a machine learning model when typing small molecules. Users can use charmm36 forcefields with more protein modelling protocols. Users now have access to Insight for Research from the Starter dashboard. Users can view non-bond interactions of molecules in protein active site in Molecular Design. Users can draw and edit small molecular structures, and generate structures from SMILES annotation.