Our team of computational physicists, chemists, and bioinformaticians takes your problem from hypothesis to publication-ready result. We design the study, choose the right methods (DFT, classical/all-atom/coarse-grained MD, enhanced sampling, free-energy calculations, virtual screening, ML scoring), run everything at scale on our clusters, and return analyzed data with clear scientific interpretation.

You receive trajectories, binding free energies, hit lists ranked by predicted activity, publication-quality figures, and a detailed report ready for journals or IND filings. Fixed-price or milestone-based contracts; no hardware to buy, no learning curve, no queue management. Just results you can trust and build upon.

We run the entire study for you using the exact tools that matter most in our domain:

  • Long-timescale and enhanced-sampling MD - GROMACS, NAMD, LAMMPS, AMBER, OpenMM (GPU)
  • Electronic-structure and nanomaterial calculations - SIESTA, CASTEP, Quantum ESPRESSO, Gaussian, ORCA
  • High-throughput docking and screening - Autodock Vina, PyRx, rDock, GOLD, Schrodinger tools
  • Structure prediction and refinement - AlphaFold2/3, AlphaFold-Multimer, Rosetta, ESMFold, OpenFold
  • ML-driven drug discovery and scoring - PyTorch, TensorFlow, JAX, DeepSpeed, custom models
  • Reproducible pipelines - Nextflow, Snakemake, custom SLURM workflows

You get trajectories, free energies, ranked hits, poses, publication figures, and a full report. No software to install, no jobs to babysit.