Dr. Suman Chakrabarty's Group @ SNBNCBS Kolkata
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PathGennie
PathGennie PublicRapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding
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Publication_Data PublicRepository for "Challenges in Transferable Prediction of Solvation Free Energy: A Comparative Analysis of Molecular Representations and Machine Learning Methods"
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- Trails-MD Public
Lightweight, engine-agnostic framework for lineage-aware adaptive molecular dynamics sampling across fixed or machine-learned collective-variable spaces
- PathGennie Public
Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding
- CoWERA Public
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Repository for "Challenges in Transferable Prediction of Solvation Free Energy: A Comparative Analysis of Molecular Representations and Machine Learning Methods"
- IceCoder Public
- WeTICA Public
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