Computational Structural Biologist | Integrative Modeling | MD Simulations | Building Open-Source Structural Biology Tools
Currently: Postdoctoral Research Associate University of New Hampshire
- Integrative structural modeling of multidomain protein complexes (AlphaFold2 → XL-MS → IMP/MODELLER → MD → CNA)
- Conformational dynamics and allostery (PCA, DCCM, community network analysis)
- ML-based QSAR modeling and cheminformatics for drug discovery
- Chemical space analysis, scaffold SAR, and activity prediction
- Structure-based virtual screening and molecular docking
- Building reusable open-source algorithms for structural biology and integrative modeling
GROMACS | NAMD | IMP | MODELLER | AlphaFold2 | PyMOL | XlinkX | GOLD | GLIDE | AutoDock | Python | BioPython | RDKit | Scikit-learn | XGBoost | NetworkX | Scanpy | Git
🔬 Integrative-Structural-Modeling — AlphaFold2 → XL-MS → IMP/MODELLER → MD → Allostery pipeline for PDE6
💊 ALK-Inhibitor-Cheminformatics-Pipeline — 40-script end-to-end cheminformatics and ML pipeline for drug discovery
🧪 ML-QSAR-Pipeline — ML pipeline for QSAR-based activity prediction using RDKit and scikit-learn
🧬 structural-bio-tools — Modular Python algorithms for structural analysis: RMSD calculator, crosslink validator, contact map generator
⚙️ imp-model-validator — Automated ranking of IMP integrative model clusters by XL-MS crosslink satisfaction and convergence score
9 peer-reviewed papers | 3 manuscripts in preparation
Google Scholar: Geet Madhukar
Seeking postdoctoral, research scientist, or staff scientist positions in computational structural biology, integrative modeling, or AI-driven drug discovery.