Computational Scientist developing models for enzyme activity, stability, and selectivity. My work spans quantum chemistry, molecular dynamics, high-performance computing, and machine learning and AI workflows. I have previously developed end-to-end ML interatomic potential pipelines for efficient simulation of biomolecules and crystalline materials. Interested in computational chemistry, drug discovery, materials science, and AI/ML.
Programming Languages:
Python C C++ Fortran SQL
Machine Learning / AI / Data Processing
PyTorch GPyTorch scikit-learn scipy pandas NumPy FastMCP
Tools / Platforms
Git Docker VS Code Linux SGE SLURM
Quantum Chemistry / Cheminformatics / Molecular Dynamics
Gaussian ORCA OpenMM CP2K RDKit
Proxmox Networking OPNSense Kubernetes