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Journal of Chemical Information and Modeling|January 8, 2025
Enhanced Sampling Simulations of RNA-Peptide Binding Using Deep Learning Collective VariablesNisha Kumari, Sonam, Tarak KarmakarJournal of Chemical Information and Modeling|September 17, 2025
Understanding RNA Chaperone Activity of ProQ ProteinShilpi Singh, Nisha Kumari, Tanmay Dutta, et al.ACS Omega|January 16, 2023
Collective Variables for Crystallization Simulations-from Early Developments to Recent AdvancesNeha, Vikas Tiwari, Soumya Mondal, et al.Physical Chemistry Chemical Physics : PCCP|September 11, 2024
Study of the solvent-dependent crystal shape of theophylline using constant chemical potential molecular dynamics simulationsNeha, Tarak KarmakarThe Journal of Physical Chemistry Letters|September 23, 2024
Unveiling the Role of Solvent in Solution Phase Chemical Reactions using Deep Potential-Based Enhanced Sampling SimulationsAnmol, Tarak KarmakarChemical Science|June 6, 2025
Modeling catalytic reaction on ligand-protected metal nanoclustersVikas Tiwari, Tarak KarmakarJournal of Chemical Theory and Computation|July 23, 2024
Graph Neural Networks for Predicting Solubility in Diverse Solvents Using MolMerger Incorporating Solute-Solvent InteractionsVansh Ramani, Tarak KarmakarThe Journal of Physical Chemistry Letters|July 18, 2023
Understanding Molecular Aggregation of Ligand-Protected Atomically-Precise Metal NanoclustersVikas Tiwari, Tarak KarmakarThe Journal of Physical Chemistry Letters|March 25, 2025
Unveiling Interactions of a Peptide-Bound Monolayer-Protected Metal Nanocluster with a Lipid BilayerSoumya Mondal, Tarak KarmakarBiophysical Chemistry|April 19, 2024
Insights into the mechanism of peptide fibril growth on gold surfaceSoumya Mondal, Tarak KarmakarPageof 235