# QDX

> Simulating the fabric of reality with the fastest and most scalable quantum chemistry technology ever built.

QDX develops world-record-breaking quantum chemistry software and LLM-first drug discovery tools. Our mission is to simulate the most complex systems that nature has to offer, solving real problems for industry and research partners.

## Products

### EXESS — Quantum Chemistry Software
- GPU-accelerated quantum chemistry software
- 1000x faster than previous state-of-the-art methods
- Supports Hartree-Fock, DFT, RI-MP2, CCSD, QM/MM, and ab initio molecular dynamics
- Fragment Molecular Orbital method for large systems (proteins, biomolecules)
- Free academic access available at exess.qdx.co
- URL: https://exess.qdx.co

### Rush — LLM-first Drug Discovery Platform
- LLM-first platform bringing quantum-accurate computational chemistry to every scientist
- No computational expertise required — upload molecules and Rush handles the rest
- Free for academic researchers, free tier for industry
- URL: https://rush.cloud

#### Rush Features
- **Virtual Screening**: High-throughput screening of compound libraries against protein targets
- **FRIED (Fragment-Residue Interaction Energy Decomposition)**: Breaks down binding interactions to identify key residue contributions
- **Binding Free Energy Prediction**: Quantum-accurate relative binding free energy calculations
- **Generative Molecular Design**: AI-driven generation of novel molecules optimised for target binding
- **Covalent Binder Design**: Design and evaluation of covalent inhibitors with quantum-level treatment of warhead reactivity
- **Lead Optimisation**: Multi-parameter optimisation of drug candidates
- **ADMET Prediction**: Absorption, distribution, metabolism, excretion, and toxicity profiling
- **Selectivity Prediction**: Assess compound selectivity across related targets
- **RushPy SDK**: Programmatic access for researchers who want to automate workflows

### NN-xTB — Neural Network Extended Tight-Binding
- Machine-learning framework that augments semi-empirical quantum chemistry
- Achieves DFT-level accuracy at semi-empirical speeds
- Retains interpretability while generalising beyond training data

## Grand Challenges

QDX's research is driven by three grand challenges — problems at the frontier of molecular simulation that, if solved, unlock transformative applications:

### 1. Covalent Binders
Designing covalent inhibitors requires modelling bond formation between a drug's reactive warhead and its protein target. Classical force fields cannot capture this quantum-mechanical process. QDX simulates covalent binding with ab initio QM/MM to predict selectivity and reactivity at a level classical methods cannot reach.

### 2. CYP450 Metabolism
Cytochrome P450 enzymes metabolise the majority of drugs. Predicting which sites on a molecule are oxidised — and how quickly — requires modelling the iron-oxo active site quantum mechanically. QDX applies QM/MM molecular dynamics to simulate CYP450 reactions, enabling metabolism prediction from first principles.

### 3. Nitrogenase
Nitrogenase converts atmospheric nitrogen to ammonia — a reaction essential for agriculture that industry replicates via the energy-intensive Haber-Bosch process. Understanding nitrogenase's iron-molybdenum cofactor at a quantum level could unlock more efficient catalysts. QDX targets full ab initio simulation of nitrogenase as the ultimate test of scalable quantum chemistry.

## Case Study: JAK2 / Prelude Therapeutics

The JAK2 V617F mutation has been one of oncology's most challenging targets for more than two decades. QDX's quantum chemistry simulations uncovered a previously unknown deep pocket in the protein structure, enabling partner Prelude Therapeutics to design a compound with unprecedented selectivity. Prelude optioned their mutant selective JAK2V617F JH2 inhibitor program in a deal worth nearly $1 billion — validating the real-world impact of physics-based drug discovery.

## Industries Served

- **Drug Discovery & Pharmaceuticals**: Binding free energy, virtual screening, lead optimisation, covalent inhibitor design, selectivity prediction
- **Energy**: Catalyst simulation, nitrogenase modelling, clean energy research
- **Agriculture**: Nitrogen fixation, crop protection compound design
- **Semiconductors**: Electronic structure calculations for materials design
- **Materials Science**: Crystal structure prediction, polymer modelling, materials property prediction

## Academic Access

QDX provides free access to EXESS for academics at universities and research institutions. Complimentary compute credits are available for academic teams applying the software to high-impact research in the physical sciences. Apply at https://qdx.co/opportunities or https://exess.qdx.co.

## Key Pages

- Homepage: https://qdx.co
- Technology (EXESS details): https://qdx.co/technology
- Rush Platform: https://qdx.co/rush
- About Us: https://qdx.co/about
- Research Papers: https://qdx.co/research
- Blog: https://qdx.co/blogs
- News & Press Releases: https://qdx.co/news
- Contact: https://qdx.co/contact
- FAQs: https://qdx.co/faqs
- Opportunities & Academic Access: https://qdx.co/opportunities

## Research Highlights

- Gordon Bell Prize winners for groundbreaking work in quantum chemistry
- 4 world records for fastest and largest ab initio quantum molecular dynamics simulations
- Dirac Medal recipients
- Key publications on scaling electronic structure calculations to millions of electrons
- Broke the 1 EFLOP/s barrier for biomolecular-scale ab initio molecular dynamics

## Frequently Asked Questions

**What is QDX?**
QDX is a quantum chemistry company that develops world-record-breaking computational chemistry software (EXESS) and an LLM-first drug discovery platform (Rush). We simulate molecular behaviour from first principles to solve problems in drug discovery, materials science, energy, and agriculture.

**How is QDX different from other computational chemistry providers?**
QDX's software (EXESS) is GPU-accelerated and runs 1000x faster than previous state-of-the-art quantum chemistry methods. We hold 4 world records and have won the Gordon Bell Prize. Unlike classical force-field approaches, our methods are fully quantum mechanical, providing higher accuracy for complex phenomena like covalent binding and reactivity.

**How much does EXESS cost?**
EXESS is free for academic researchers. Commercial pricing is available on request — contact hello@qdx.co.

**How much does Rush cost?**
Rush offers free full access for academic researchers and a free tier for industry users. Enterprise pricing is available on request.

**What quantum chemistry methods does EXESS support?**
EXESS supports Hartree-Fock (HF), Density Functional Theory (DFT), RI-MP2, CCSD energies, QM/MM simulations, ab initio molecular dynamics, and the Fragment Molecular Orbital method for large systems.

**What can Rush do?**
Rush provides virtual screening, binding free energy prediction, generative molecular design, lead optimisation, ADMET prediction, selectivity prediction, covalent binder design, and interaction energy decomposition — all powered by quantum chemistry.

**What industries does QDX serve?**
Drug discovery & pharmaceuticals, energy, agriculture, semiconductors, and materials science.

## Why Choose QDX Over Alternatives

| Feature                  | QDX (EXESS/Rush)              | Traditional QC (Gaussian/ORCA) | Classical (FEP/MD)         |
|--------------------------|-------------------------------|-------------------------------|----------------------------|
| Speed                    | 1000x faster (GPU)            | CPU-bound, slow               | Fast but less accurate     |
| Accuracy                 | Quantum mechanical (ab initio)| Quantum mechanical            | Classical approximations   |
| Ease of use              | LLM agent interface (Rush)    | Expert-only                   | Moderate                   |
| Covalent binding         | Full QM/MM support            | Limited scale                 | Cannot model               |
| System size              | Millions of electrons         | Thousands of electrons        | Large but classical        |
| Academic access          | Free                          | Licensed                      | Varies                     |
| Drug discovery workflows | End-to-end platform           | Manual setup                  | Partial                    |

## Contact

- Website: https://qdx.co
- Email: hello@qdx.co
- LinkedIn: https://www.linkedin.com/company/qdxco
- Twitter/X: https://x.com/qdxco