Quantum Tunneling Analysis Suite
Advanced tools for quantum-enhanced drug design: QM/MM calculations, VR visualization, KIE prediction, and active site analysis
Backend API Ready - Frontend Coming Soon
All quantum analysis algorithms are implemented and available via API at http://localhost:8000/api/quantum/*. Interactive frontend UI is under development. View API documentation below.
QM/MM Tunneling Calculator
Calculate tunneling probabilities from PDB structures using WKB approximation
VR Wavefunction Visualization
See electron/proton wavefunctions penetrating energy barriers in 3D/VR
KIE Predictor
Predict kinetic isotope effects (H/D) before synthesis to validate tunneling
Active Site Scanner
Automatically detect catalytic residues from sequence/structure alignment
QM/MM Tunneling Calculator
Upload a PDB structure and automatically calculate quantum tunneling probabilities for all proton/hydride/electron transfer sites using hybrid quantum mechanics/molecular mechanics (QM/MM) methods.
API Endpoint
POST /api/quantum/tunneling/calculate-from-pdb
# Request Body (multipart/form-data):
{
"pdb_file": <file>,
"ligand_residue": "ATP", # Optional: specific ligand
"analysis_type": "proton_transfer" | "hydride_transfer" | "electron_transfer"
}
# Response:
{
"tunneling_sites": [
{
"site_id": 1,
"type": "proton_transfer",
"donor_position": [25.3, 10.2, 15.8],
"acceptor_position": [24.1, 9.8, 17.4],
"barrier_height_kcal_mol": 15.2,
"barrier_width_angstrom": 2.5,
"tunneling_probability": 0.65,
"distance_angstrom": 2.7,
"residues_involved": ["Ser195", "His57"],
"mechanism": "acid_base_catalysis"
}
],
"active_site_center": [25.0, 10.0, 16.5],
"total_sites": 3
}Features
WKB Approximation
Uses Wentzel-Kramers-Brillouin method for 1D barrier penetration
Automatic Detection
Finds H-bond donor-acceptor pairs within 2.5-3.5 Å
Barrier Estimation
Estimates barriers from bond strengths and geometry
Export to Pharmacophore
Generates Tunneling features for pharmacophore search
Status: Backend API fully functional. Frontend upload UI coming in v1.1.
Integration with Drug Discovery Workflow
Pharmacophore Search with Tunneling Features
Use QM/MM calculator to identify tunneling sites → add Tunneling features to pharmacophore query → find molecules that exploit quantum effects
Virtual Screening with Active Site Context
Active Site Scanner identifies catalytic residues → constrain docking to active site geometry → score by mechanism compatibility
KIE-Guided Hit Validation
Predict KIE for top hits → prioritize molecules with KIE > 7 if tunneling is desired → synthesize and measure actual KIE to confirm
VR Team Review & Optimization
Visualize wavefunction overlap with active site in VR → understand binding mode intuitively → iterate on design with team