qfoldit
qFoldIT on Amazon Braket
11 skills 11 services MCP unified
Claude Science by Anthropic
Claude
qfoldit banner
qfoldit/
├── .github/workflows/ deploy.yml
├── frontend/ (qfoldit.github.io)
│   └── public/ viewer/ data/
├── mcp-server/ (FastMCP + Docker)
│   ├── src/tools/
│   │   ├── quantum.py qfold.py evo2.py rosettafold3.py
│   │   ├── oilgas.py prospecting.py mining.py meor.py
│   │   ├── plant_growth.py lsystems.py plastic_char.py
│   └── main.py Dockerfile
└── services/ (microservices)
    ├── quantum-solver/ qfold-braket/ evo2-inference/ rosettafold3/
    ├── oilgas-sim/ geo-prospecting/ mining-optimizer/
    ├── meor-biostim/ plant-growth/ l-systems/ plastic-char/
quantum VQE
Classical VQE simulator for small molecules
algorithms
  • Statevector · hardware‑efficient ansatz (Kandala et al.)
  • COBYLA · H₂ validation (<1e⁻⁴ Hartree) · Braket/IBM
foundation Peruzzo (2014) · Kandala (2017) · Li (2022)
quantum.py quantum-solver/
qfold Braket
Quantum protein folding on Amazon Braket
algorithms
  • Hybrid quantum‑classical optimization
  • Local simulator or real QPU (Rigetti, IonQ)
  • Integration with AWS Braket Notebooks
foundation qFold protocol · AWS Braket examples
qfold.py qfold-braket/
evo2 ESM‑2
Evolutionary scale protein language model
algorithms
  • Transformer‑based (ESM‑2 / ESMFold)
  • Structure and function prediction from sequence
  • Zero‑shot fitness and variant effect
foundation Meta AI · Rives et al. (2021)
evo2.py evo2-inference/
rosettafold3 full‑atom
Accurate biomolecular structure prediction
algorithms
  • Deep learning + Monte Carlo refinement
  • All‑atom force field, multi‑body interactions
  • GPU‑accelerated (CUDA) Docker container
foundation Rosetta Commons · Baek et al. (2021)
rosettafold3.py rosettafold3/
oilgas corrosion
CO₂ pipeline corrosion & remaining wall life
algorithms
  • log₁₀(CR) = 5.8 − 1710/T − 0.67·log₁₀(pCO₂)
  • Scale, flow, chlorides, inhibitor corrections
foundation de Waard & Milliams (1975, 1991) · NACE
oilgas.py oilgas-sim/
prospecting metagenomics
Indicator taxa for mineralization
algorithms
  • IndVal with permutation test (De Cáceres & Legendre)
  • Mann–Whitney + FDR (Benjamini–Hochberg)
foundation De Cáceres & Legendre · Benjamini & Hochberg
prospecting.py geo-prospecting/
mining biooxidation
Biooxidation & biosorption of Au, Cu, REE, Li
algorithms
  • Shrinking Core · Arrhenius · Cardinal Temperature (Rosso)
  • Langmuir / Freundlich · pseudo‑second order (Ho & McKay)
foundation Rosso et al., Levenspiel, Ho & McKay
mining.py mining-optimizer/
meor biorecovery
Microbial Enhanced Oil Recovery
algorithms
  • Modified Monod · convection‑diffusion‑reaction
  • Permeability, wettability, viscosity changes
foundation Classical filtration with bioreaction · SPE · Monod
meor.py meor-biostim/
plant‑growth ecophysiology
Biomass modeling (climate, CO₂, water, NPK)
algorithms
  • Farquhar–von Caemmerer–Berry (photosynthesis)
  • Assimilate partitioning · water balance · scenarios
foundation Farquhar et al. (1980) · APSIM/DSSAT
plant_growth.py plant-growth/
l‑systems morphogenesis
L‑systems for plant branching structures
algorithms
  • Parallel rewriting (OL/DOL) · turtle graphics
  • Parametric with light, moisture, age
foundation Lindenmayer (1968) · Prusinkiewicz & Lindenmayer (1990)
lsystems.py l-systems/
plastic‑char pyrolysis
Pyrolysis yield prediction (oil, gas, char)
algorithms
  • Tabulated yields for pure polymers at 450–550°C
  • Linear combination + synergistic effects · organic Cl
foundation Generalized thermal cracking data
plastic_char.py plastic-char/