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Journal of Chemical Theory and Computation|January 29, 2026
Random Functions as Data Compressors for Machine Learning of Molecular ProcessesJayashrita Debnath, Gerhard HummerJournal of Chemical Theory and Computation|February 24, 2022
Computing Rates and Understanding Unbinding Mechanisms in Host-Guest SystemsJayashrita Debnath, Michele ParrinelloThe Journal of Physical Chemistry Letters|June 9, 2020
Gaussian Mixture-Based Enhanced Sampling for Statics and DynamicsJayashrita Debnath, Michele ParrinelloJournal of Chemical Theory and Computation|February 20, 2019
Enhanced Sampling of Transition StatesJayashrita Debnath, Michele Invernizzi, Michele ParrinelloPharmaceutics|December 23, 2022
Kinetics of Drug Release from Clay Using Enhanced Sampling MethodsAna Borrego-Sánchez, Jayashrita Debnath, Michele ParrinelloThe Journal of Chemical Physics|October 15, 2018
Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactionsSagarmoy Mandal, Jayashrita Debnath, Bernd Meyer, et al.The Journal of Chemical Physics|July 23, 2004
From transition paths to transition states and rate coefficientsGerhard HummerBiophysical Journal|June 28, 2003
Kinetics from nonequilibrium single-molecule pulling experimentsGerhard Hummer, Attila SzaboProceedings of the National Academy of Sciences of the United States of America|November 25, 2010
Free energy profiles from single-molecule pulling experimentsGerhard Hummer, Attila SzaboProceedings of the National Academy of Sciences of the United States of America|November 3, 2010
Pore opening and closing of a pentameric ligand-gated ion channelFangqiang Zhu, Gerhard HummerPageof 32