Publications by authors named "Martin McCullagh"

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Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM.
Subarna Sasmal, Martin McCullagh, Glen M Hocky

J Chem Phys· December 2025

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Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM.
Subarna Sasmal, Martin McCullagh, Glen M Hocky

bioRxiv· October 2025

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Allosteric Regulation of RNA Affinity by Motif V-VI Coupling in West Nile Virus NS3 Helicase.
Priti Roy, Martin McCullagh

bioRxiv· July 2025

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Improved Data-Driven Collective Variables for Biased Sampling through Iteration on Biased Data.
Subarna Sasmal, Martin McCullagh, Glen M Hocky

J Phys Chem B· June 2025

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An integrated proteomics approach identifies phosphorylation sites on viral and host proteins that regulate West Nile virus infection.
Zachary Walter, Minghua Li, Melissa Molho, Lauren Berish, Andrew Isopi, Martin McCullagh

Cell Rep· May 2025

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Improved data-driven collective variables for biased sampling through iteration on biased data.
Subarna Sasmal, Martin McCullagh, Glen M Hocky

bioRxiv· March 2025

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Motif-VI loop acts as a nucleotide valve in the West Nile Virus NS3 Helicase.
Priti Roy, Zachary Walter, Lauren Berish, Holly Ramage, Martin McCullagh

Nucleic Acids Res· July 2024

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Quantifying Unbiased Conformational Ensembles from Biased Simulations Using ShapeGMM.
Subarna Sasmal, Triasha Pal, Glen M Hocky, Martin McCullagh

J Chem Theory Comput· May 2024

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What is allosteric regulation? Exploring the exceptions that prove the rule!
Martin McCullagh, Tonya N Zeczycki, Chathuri S Kariyawasam, Clarissa L Durie, Konstantine Halkidis

J Biol Chem· March 2024

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Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13.
Monsurat M Lawal, Priti Roy, Martin McCullagh

J Phys Chem B· January 2024

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Motif-VI Loop Acts as a Nucleotide Valve in the West Nile Virus NS3 Helicase.
Priti Roy, Zachary Walter, Lauren Berish, Holly Ramage, Martin McCullagh

bioRxiv· November 2023

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The Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13.
Monsurat M Lawal, Priti Roy, Martin McCullagh

bioRxiv· September 2023

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Reaction Coordinates for Conformational Transitions Using Linear Discriminant Analysis on Positions.
Subarna Sasmal, Martin McCullagh, Glen M Hocky

J Chem Theory Comput· July 2023

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Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories.
Heidi Klem, Glen M Hocky, Martin McCullagh

J Chem Theory Comput· May 2022

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Conserved motifs in the flavivirus NS3 RNA helicase enzyme.
Kelly E Du Pont, Martin McCullagh, Brian J Geiss

Wiley Interdiscip Rev RNA· March 2022

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Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences.
Heidi Klem, Martin McCullagh, Robert S Paton

Top Catal· February 2022

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NMR and MD simulations reveal the impact of the V23D mutation on the function of yeast oligosaccharyltransferase subunit Ost4.
Bharat P Chaudhary, David L Zoetewey, Martin J McCullagh, Smita Mohanty

Glycobiology· August 2021

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Role of ATP in the RNA Translocation Mechanism of SARS-CoV-2 NSP13 Helicase.
Ryan Weber, Martin McCullagh

J Phys Chem B· August 2021

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Implicit Solvation Using the Superposition Approximation (IS-SPA): Extension to Peptides in a Polar Solvent.
Peter T Lake, Max A Mattson, Martin McCullagh

J Chem Theory Comput· February 2021

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A Hyperactive Kunjin Virus NS3 Helicase Mutant Demonstrates Increased Dissemination and Mortality in Mosquitoes.
Kelly E Du Pont, Nicole R Sexton, Martin McCullagh, Gregory D Ebel, Brian J Geiss

J Virol· September 2020

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Residue-Level Allostery Propagates through the Effective Coarse-Grained Hessian.
Peter T Lake, Russell B Davidson, Heidi Klem, Glen M Hocky, Martin McCullagh

J Chem Theory Comput· May 2020

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The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX) and Coumarin-(RXDX) Conjugate β-Sheets.
Ryan Weber, Martin McCullagh

J Phys Chem B· March 2020

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RNA-Dependent Structures of the RNA-Binding Loop in the Flavivirus NS3 Helicase.
Russell B Davidson, Josie Hendrix, Brian J Geiss, Martin McCullagh

J Phys Chem B· March 2020

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Motif V regulates energy transduction between the flavivirus NS3 ATPase and RNA-binding cleft.
Kelly E Du Pont, Russell B Davidson, Martin McCullagh, Brian J Geiss

J Biol Chem· February 2020

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Molecular Dynamics Simulations of 2-Aminopurine-Labeled Dinucleoside Monophosphates Reveal Multiscale Stacking Kinetics.
Jacob M Remington, Martin McCullagh, Bern Kohler

J Phys Chem B· March 2019

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