Saikat Dhibar

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.