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The Journal of Physical Chemistry. B|March 15, 2013
Unraveling the role of the protein environment for [FeFe]-hydrogenase: a new application of coarse-grainingMartin McCullagh, Gregory A VothThe Journal of Physical Chemistry. B|December 12, 2018
Characterization of the Search Complex and Recognition Mechanism of the AlkD-DNA GlycosylaseKevin A Votaw, Martin McCullaghThe Journal of Physical Chemistry. B|June 13, 2025
Improved Data-Driven Collective Variables for Biased Sampling through Iteration on Biased DataSubarna Sasmal, Martin McCullagh, Glen M HockyBiorxiv : the Preprint Server for Biology|February 6, 2026
The Impact of Glycosylation on the Conformational Ensembles of β -, δ -, and γ SarcoglycansElham Fazelpour, Gabriel A Cook, Martin McCullaghJournal of Chemical Theory and Computation|May 2, 2023
Reaction Coordinates for Conformational Transitions Using Linear Discriminant Analysis on PositionsSubarna Sasmal, Martin McCullagh, Glen M HockyBiorxiv : the Preprint Server for Biology|November 24, 2025
Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMMSubarna Sasmal, Martin McCullagh, Glen M HockyJournal of Chemical Theory and Computation|April 28, 2022
Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics TrajectoriesHeidi Klem, Glen M Hocky, Martin McCullaghThe Journal of Physical Chemistry. B|January 4, 2024
Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13Monsurat M Lawal, Priti Roy, Martin McCullaghThe Journal of Chemical Physics|December 23, 2025
Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMMSubarna Sasmal, Martin McCullagh, Glen M HockyBiorxiv : the Preprint Server for Biology|April 8, 2025
Improved data-driven collective variables for biased sampling through iteration on biased dataSubarna Sasmal, Martin McCullagh, Glen M HockyPageof 5