Suman Chakrabarty

Our team S.N. Bose National Centre for Basic Sciences introduces PathGennie (just published in JCIM & JCTC Journals), a fast and unbiased computational framework for uncovering rare molecular events such as drug unbinding and protein folding. Instead of using any biased forces or elevated temperatures, PathGennie launches ultrashort unbiased MD trajectories and selectively propagates only those that show real progress toward the transition. This lets us generate complete rare-event pathways in just 10–100 ps, while preserving true molecular dynamics. Full credit goes to my PhD student Dibyendu Maity DIBYENDU MAITY for formulating and implementing the PathGennie code. Thanks to Anusandhan National Research Foundation for funding. ✨ Key Highlights: • Identified 7 distinct unbinding routes for benzene from T4 lysozyme • Recovered all major exit pathways for imatinib from Abl kinase within a handful of attempts • Captured folding/unfolding pathways of Trp-cage and Protein G that align with minimum free-energy paths • Weighted Ensemble (WE) simulations converge 3–4× faster when initialised with PathGennie-generated pathways • Path finding works even with suboptimal CVs 🔗 Try our code: 📄 Read the paper: #CompChem #RareEvent #EnhancedSampling #MolecularDynamics #PathSampling #DrugDiscovery