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Dibyendu Maity

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Open access Oct 2026

Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations

Many crucial biomolecular processes, such as ligand dissociation and conformational switching, occur via multiple competing transition pathways. While standard rare-event sampling methodologies provide rigorous estimates of the global transition rate, they typically collapse the underlying mechanistic heterogeneity i...

Dibyendu Maity, Shaheerah Shahid, Sayari Bhattacharya et al. · 1 citation
Open access Oct 2026

TRAILS-MD: Mapping complex conformational landscapes and transition pathways via lightweight lineage-aware adaptive sampling.

A lightweight, engine-agnostic adaptive sampling framework that iteratively launches short trajectory ensembles across either fixed or on-the-fly machine-learned (ML) collective-variable (CV) spaces, and shows how lineage-aware exploratory ensembles can seamlessly seed unbiased production trajectories for the construct...

Dibyendu Maity, Rupak Majumdar, Suman Chakrabarty · 0 citations

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