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MDS-48210 · 300 ns MD

Protein–ligand complex in explicit solvent. Currently 62% through production on gpu-a100-04.

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Progress timeline

  1. Order receivedPayment confirmed and project file created.
  2. Scientific scopingAssigned scientist validates inputs and protocol.
  3. System preparationReceptor/ligand prep, solvation and parameterisation.
  4. Simulation runningProduction job executing on the GPU cluster.
  5. Analysis & figuresTrajectory analytics and publication figures.
  6. Peer reviewSecond scientist reviews methodology and output.
  7. DeliveredFiles, report and methods section released.
62%
Production
94%
Convergence
88%
Stability
Backbone RMSDlast: 0.87 nm
Interaction energylast: -20.9 kcal/mol
Per-residue contribution (kcal/mol)
  • TYR-1214.8
  • ASP-863.9
  • LEU-1343.1
  • PHE-802.6
  • GLU-1271.9