Author

Biman Jana

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Open access Aug 2026

Transferable Collective Variable to accelerate Protein-Ligand (Un)Binding Transitions via Explainable Machine Learning and Intriguing Role of Ligand Solvation

This study presents a method to derive optimized CV from transition state region (TS) via an interpretable machine learning (ML) model, Elastic Net, which greatly accelerate ligand binding-unbinding transitions and achieves rapid free energy surface (FES) convergence across diverse systems.

Saikat Dhibar, Biman Jana · bioRxiv · 1 citation

Open access Jul 2026

Local cooperative interactions reshape the folding transition in a one-dimensional spin-glass model

Protein folding is the process by which a polypeptide chain organizes into its three-dimensional structure through a balance of stabilizing and destabilizing interactions encoded by the sequence. A central question in protein biophysics is how thermodynamic factors guide a polypeptide toward its native folded state des...

Rohon Mitra, B. Jana · bioRxiv · 0 citations