Proteomics & AI
Accelerating drug discovery through high-fidelity AI structural predictions and molecular dynamics.
Decoding the Cellular Machinery
Proteins are the workhorses of life. Understanding their 3D morphology is the key to curing disease. Turning static genetic sequences into functional protein models requires accelerated AI inference and physics-based simulations. Malgukke provides the GPU-dense infrastructure necessary to solve the "protein folding problem" at scale.
AlphaFold Integration
Implementing complex protein folding pipelines to massively accelerate drug discovery. We utilize neural architectures to predict 3D structures with atomic accuracy, replacing months of laboratory crystallography with minutes of GPU compute.
- End-to-end neural structural prediction
- Multimer complex modeling
Molecular Docking
Simulating protein-ligand interactions to develop targeted pharmaceuticals. Our architectures allow for high-throughput screening of millions of small molecules against predicted protein targets to identify potential lead compounds.
- Free energy perturbation (FEP) calculations
- Induced-fit docking simulations
AI-Bio Computational Pipeline
| Research Focus | HPC / AI Action | Scientific Outcome |
|---|---|---|
| Therapeutic Antibody Design | Ensemble learning for paratope-epitope binding. | High-affinity biologic candidates |
| Enzyme Engineering | Molecular Dynamics (MD) on NVIDIA A100/H100 clusters. | Optimized industrial biocatalysts |
| Protein Aggregation | Monte Carlo simulations of misfolding pathways. | Insights into neurodegenerative pathology |