{
  "schema": "sma-simulation-summary-v2",
  "title": "PERP designs: structures and membrane simulations",
  "scope": "Recorded molecular identities, durations and available simulation outputs.",
  "runs": [
    {
      "candidate_id": "H1a_38_s7",
      "target": "PERP/Q96FX8 residues 1-193",
      "binder_length_aa": 85,
      "popc_membrane": {
        "recorded_duration_ps": 520,
        "coordinate_and_metrics_available": true,
        "observation": "Final coordinates and metrics"
      },
      "aqueous_simulation": {
        "frames": 1500,
        "observed_start_ps": 619.9999999991627,
        "observed_end_ps": 30600.00000531654,
        "duration_ns": 29.98,
        "full_trajectory_included": false,
        "scope": "Recorded observation interval; full aqueous trajectory is not provided"
      }
    },
    {
      "candidate_id": "H1c_25_s4",
      "target": "PERP/Q96FX8 residues 1-193",
      "binder_length_aa": 84,
      "popc_membrane": {
        "recorded_duration_ps": 520,
        "coordinate_and_metrics_available": true,
        "observation": "Final coordinates and metrics"
      },
      "aqueous_simulation": {
        "frames": 1500,
        "observed_start_ps": 619.9999999991627,
        "observed_end_ps": 30600.00000531654,
        "duration_ns": 29.98,
        "full_trajectory_included": false,
        "scope": "Recorded observation interval; full aqueous trajectory is not provided"
      }
    },
    {
      "candidate_id": "H1c_25_s5",
      "target": "PERP/Q96FX8 residues 1-193",
      "binder_length_aa": 84,
      "popc_membrane": {
        "recorded_duration_ps": 520,
        "coordinate_and_metrics_available": true,
        "observation": "Final coordinates and metrics"
      },
      "aqueous_simulation": {
        "frames": 1500,
        "observed_start_ps": 619.9999999991627,
        "observed_end_ps": 30600.00000531654,
        "duration_ns": 29.98,
        "full_trajectory_included": false,
        "scope": "Recorded observation interval; full aqueous trajectory is not provided"
      }
    },
    {
      "candidate_id": "H2b_9_s2",
      "target": "PERP/Q96FX8 residues 1-193",
      "binder_length_aa": 87,
      "popc_membrane": {
        "recorded_duration_ps": 510,
        "coordinate_and_metrics_available": false,
        "observation": "Checkpoint record only; no final 520 ps coordinates or complete metrics"
      },
      "aqueous_simulation": {
        "frames": 1500,
        "observed_start_ps": 619.9999999991627,
        "observed_end_ps": 30600.00000531654,
        "duration_ns": 29.98,
        "full_trajectory_included": false,
        "scope": "Recorded observation interval; full aqueous trajectory is not provided"
      }
    },
    {
      "candidate_id": "H2c_11_s1",
      "target": "PERP/Q96FX8 residues 1-193",
      "binder_length_aa": 81,
      "popc_membrane": {
        "recorded_duration_ps": 520,
        "coordinate_and_metrics_available": true,
        "observation": "Final coordinates and metrics"
      },
      "aqueous_simulation": {
        "frames": 1500,
        "observed_start_ps": 619.9999999991627,
        "observed_end_ps": 30600.00000531654,
        "duration_ns": 29.98,
        "full_trajectory_included": false,
        "scope": "Recorded observation interval; full aqueous trajectory is not provided"
      }
    },
    {
      "candidate_id": "PERP_alone",
      "target": "PERP/Q96FX8 residues 1-193",
      "binder_length_aa": null,
      "popc_membrane": {
        "recorded_duration_ps": 520,
        "coordinate_and_metrics_available": true,
        "observation": "Final coordinates and metrics"
      }
    }
  ],
  "limitations": [
    "The POPC files are short computational coordinate and metric observations. They establish neither experimental binding, affinity, membrane convergence, accessibility, function nor an SMA-related effect.",
    "PERP alone is a structural comparison, not an experimentally established nonbinding control.",
    "The bundle is not a full molecular-dynamics reproduction. Full trajectories, checkpoints and complete simulation-system states are not included."
  ]
}