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The Journal of Chemical Physics|April 22, 2025
Data efficient learning of molecular slow modes from nonequilibrium metadynamicsJack Hanni, Dhiman RayThe Journal of Chemical Physics|December 9, 2024
Integrating path sampling with enhanced sampling for rare-event kineticsDhiman RayJournal of Chemical Theory and Computation|December 27, 2024
Enhanced Sampling with Suboptimal Collective Variables: Reconciling Accuracy and Convergence SpeedDhiman Ray, Valerio RizziThe Journal of Chemical Physics|June 24, 2020
Weighted ensemble milestoning (WEM): A combined approach for rare event simulationsDhiman Ray, Ioan AndricioaeiBiophysical Journal|September 18, 2020
Free Energy Landscape and Conformational Kinetics of Hoogsteen Base Pairing in DNA vs. RNADhiman Ray, Ioan AndricioaeiJournal of Chemical Theory and Computation|February 5, 2025
Acceleration with Interpretability: A Surrogate Model-Based Collective Variable for Enhanced SamplingSompriya Chatterjee, Dhiman RayJournal of Chemical Theory and Computation|August 16, 2023
Kinetics from Metadynamics: Principles, Applications, and OutlookDhiman Ray, Michele ParrinelloJournal of Chemical Theory and Computation|April 17, 2026
Explainable Machine Learning Guided Enhanced Sampling of Protein Conformational Transition in HSP90Sompriya Chatterjee, Dhiman RayPhysical Chemistry Chemical Physics : PCCP|March 13, 2026
Free energy landscapes of host-guest binding from adaptive bias enhanced samplingRevanth Elangovan, Dhiman RayThe Journal of Physical Chemistry Letters|January 14, 2026
Characterizing RNA Tetramer Conformational Landscape Using Explainable Machine LearningSompriya Chatterjee, Dhiman RayPageof 4