System Pipeline from de novo backbone generation to all-atom MD validation. 800+ RFdiffusion scaffolds targeting the RBX1 RING domain, ProteinMPNN sequence design, and a 100 ns GROMACS production run (OPLS-AA, TIP3P) on GCP L4 spot instances.
Result Backbone RMSD converged to ~0.2 nm over 100 ns with stable interface hydrogen bonding. HPC/container orchestration included.
Limits In silico validation on a single lead trajectory; binding affinity requires experimental assay confirmation.