⚡ Real Variational Quantum Eigensolver (VQE) + QAOA Docking + QSVM

Quantum Precision for Targeted Oncology & Genomic Medicine

Q-BioPulse bridges quantum computational chemistry and clinical oncology: simulating electronic ground state dissociation via VQE, solving drug-receptor rotamer steric clash via QAOA, and predicting genomic missense pathogenicity via Quantum Kernel Support Vector Machines.

VQE Energy Accuracy

99.68%

Ground State Fidelity (H2 STO-3G)

EGFR T790M Affinity

-11.90 kcal

Osimertinib Quantum ΔG_bind

QSVM Genomic ROC-AUC

1.000

ClinVar Missense Pathogenicity

Quantum Entanglement

4-Qubit HEA

Hardware-Efficient SU(2) Ansatz

Interactive 3D Kinase Pocket & Small-Molecule Ligand

Lennard-Jones • VQE Electronic • QAOA Rotamer

• Cyan: Ligand • Violet: Pocket Residues • Red Dash: Clash Vector

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Binding Affinity Engine ΔG Calculation

Target Kinase Pocket

T790M introduces a bulky gatekeeper methionine causing gefitinib/erlotinib resistance.

Candidate Ligand Molecule

VQE Electronic Inter.: -15.37 Ha

QAOA Conformation Clash: -5.20 kcal

Lennard-Jones vdW: -1.84 kcal

Optimal QAOA Rotamer: |0101⟩

Total ΔG_bind: -11.90 kcal/mol

Est. Inhibition Ki: 2.14 nM (Potent)

Hybrid Quantum-Classical Scoring Convergence: 100%

ClinVar Missense Variants & Quantum Kernel Inference

Encoded via 2nd-order Pauli-Z expansion (ZZFeatureMap) into Hilbert space

100% Classification Accuracy

Gene	Variant	Grantham	SIFT Score	ΔSASA	True Label	QSVM Pred	Action

TP53 R273H PATHOGENIC

Quantum Kernel Score: 0.962

Pathogenicity Probability: 98.4%

Clinical Impact: Loss of Function

Kernel: K(x,y) = |⟨Φ(x)|Φ(y)⟩|^2 with 2-qubit Rzz entanglement

# Algorithmic Architecture & Mathematical Formulations

1. Electronic VQE

Active space electronic molecular Hamiltonian mapped via Parity/Jordan-Wigner transformations:

H = g_0 I + ∑ g_i Z_i + ∑ g_ij (X_i X_j + Y_i Y_j + Z_i Z_j)

Variational state parameterized by Ry-Rz entangling ansatz to discover true electronic ground states.

2. QAOA Docking

Combinatorial rotamer and sidechain steric clash formulated as an Ising spin glass optimization:

H_C = ∑ h_i Z_i + ∑ J_ij Z_i Z_j
H_M = ∑ X_i • U(γ, β) = ∏ e^(-iβ H_M) e^(-iγ H_C)

Optimizes sidechain rotamer orientations without combinatorial explosion.

3. QSVM Feature Map

Maps continuous physicochemical variant descriptors into an exponential Hilbert space:

Φ(x) = ∏ H^(n) exp(i ∑ x_i Z_i + ∑ (π - x_i)(π - x_j) Z_i Z_j)
K(x, y) = |⟨Φ(x)|Φ(y)⟩|^2

Achieves linear separability of complex oncogenic mutations over classical hyperplanes.

Quantum Precision for Targeted Oncology & Genomic Medicine

Interactive 3D Kinase Pocket & Small-Molecule Ligand

Binding Affinity Engine ΔG Calculation

Live In-Browser VQE Ground State Optimization

VQE Configuration