NMR-Based Quantum Molecular Simulation
A paradigm shift in computing binding energies, transforming how the pharmaceutical and materials science industries discover and design chemistry.
The Challenge
Determining binding energies involving metal ions such as Fe, Cu, Mn, and Co represents one of the most intractable problems in pharmaceutical and materials science R&D. Classical computers face an insurmountable computational wall that makes accurate predictions practically impossible.
Electronic Complexity
Metal-center proteins involve intricate electron interactions distributed across many orbitals, creating a scale of quantum complexity that overwhelms classical approaches entirely.
The Computational Wall
Classical computers must enumerate millions of electron configurations per molecule. Even on powerful HPC clusters, each calculation can take weeks and consume enormous resources.
Precision Demands
The pharmaceutical industry requires chemical accuracy at ±0.5–1.0 kcal/mol to reliably distinguish promising drug candidates from failed compounds, a bar existing methods consistently miss.
The Vertical Wall Effect
Classical methods often fail to find any meaningful correlation between computed results and experimental potency, rendering all molecules computationally indistinguishable.
The Breakthrough
Qubicalz leverages the native capabilities of NMR quantum hardware to perform molecular simulations the way nature intended, directly in quantum space, using the molecular environment of an open system to solve the problem at its core.
Quantum Superposition: Native quantum hardware handles all electron configurations simultaneously, completely eliminating the exponential enumeration bottleneck.
VQE Ground State Finding: The Variational Quantum Eigensolver locates the molecular ground state efficiently, replacing computationally expensive classical matrix operations.
Direct Measurement: Our NMR quantum hardware directly measures electron density matrices (1-RDM and 2-RDM), bypassing reconstruction from vast wavefunction coefficients.
ML Calibration: Machine learning optimization refines predictions using measured quantum observables alongside known experimental data.
Why Qubicalz
Hours
Per Molecule
Versus weeks with classical methods, enabling high-throughput screening campaigns that were previously out of reach.
~10×
Cost Reduction
Dramatically lower compute costs per molecule compared to classical HPC approaches, making large-scale screening campaigns economically viable.
±0.5
kcal/mol Accuracy
Achieves the chemical accuracy threshold the pharma industry requires, while classical methods consistently fall short on real metalloprotein systems.
How It Works
Qubicalz delivers a complete QSaaS (Quantum Simulation as a Service) platform, enabling pharmaceutical and materials science organizations to run high-accuracy binding energy calculations on demand, with results in hours, not weeks.
Hamiltonian Construction
Hartree-Fock/CASCI methods build a compact Hamiltonian of the most binding-relevant part of the active site, which is then expanded by a proprietary algorithm to profile the site's correlation signature for hardware measurement.
Quantum Measurement
VQE runs on NMR quantum hardware to directly measure one- and two-electron reduced density matrices, the key quantum descriptors for accurate binding affinity prediction.
Predictive Modeling
Q-QSAR models trained on experimental data translate quantum observables into accurate predictions of binding affinity (pKi, IC₅₀, ΔE) for novel drug candidates.
Applications
Qubicalz targets the most computationally challenging and commercially significant problems in modern chemistry, wherever metal-ion interactions define outcome.
Pharmaceutical R&D
Accelerate screening of metalloprotein-targeting drug candidates such as kinases, cytochromes, and metalloproteases, with binding affinity predictions that were previously computationally intractable.
Materials Science
Rational design of transition-metal catalysts for industrial chemistry, energy storage, and green chemistry applications, guided by accurate quantum simulations.
Oncology & Infectious Disease
Enable precision targeting of metalloenzymes implicated in cancer and infectious disease, expanding the druggable landscape for next-generation therapeutics.
Computational Chemistry
Integrate Qubicalz as a high-accuracy quantum layer into existing computational pipelines, replacing or augmenting classical CASSCF/CASPT2 calculations at a fraction of the cost.
The Team
Dr. Yoav Kimchy
Founder & CEO
Yoav brings a distinguished background in both scientific innovation and entrepreneurship to Qubicalz. With a B.Sc. in Physics and Mathematics, an M.Sc. thesis in Nuclear Magnetic Resonance, a Ph.D. in Signal Processing, and significant experience in medical technology development, he has a proven track record of translating complex scientific breakthroughs into commercial products. His previous ventures include medical device startups, where he secured funding, built technical teams, and navigated regulatory pathways. This unique combination of NMR physics, mathematics expertise, and commercial leadership positions Qubicalz at the critical intersection of scientific innovation and market opportunity.
Tom Sax
General Counsel & VP Business Development
Tom brings a unique combination of legal expertise and executive leadership particularly valuable for a technology startup navigating complex intellectual property landscapes and strategic partnerships. As an experienced litigator and former Chief Executive Officer, he has a demonstrated history of success in startup ventures, complex contractual environments, procurement, and sales. His skills in business planning, risk management, trial practice, and executive management give Qubicalz critical capabilities beyond traditional business development, and his legal background offers significant advantages in structuring partnerships and navigating the IP considerations essential to commercializing quantum technology.
Ready to Explore?
Whether you're a pharmaceutical company, materials science organization, or research institution, we'd love to discuss how quantum molecular simulation can accelerate your programs.