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List of works by Martin McCullagh

Allostery in the dengue virus NS3 helicase: Insights into the NTPase cycle from molecular simulations

scientific article published on 16 April 2018

Characterization of the Search Complex and Recognition Mechanism of the AlkD-DNA Glycosylase

scientific article published on 24 December 2018

Conformational Control of Thymine Photodimerization in Single-Strand and Duplex DNA Containing Locked Nucleic Acid TT Steps ⬇️

scientific article published on September 22, 2010

Elucidating Structural Evolution of Perylene Diimide Aggregates Using Vibrational Spectroscopy and Molecular Dynamics Simulations.

scientific article published on 23 April 2018

Implicit Solvation Using the Superposition Approximation (IS-SPA): An Implicit Treatment of the Nonpolar Component to Solvation for Simulating Molecular Aggregation.

scientific article published on 9 November 2017

Implicit Solvation Using the Superposition Approximation (IS-SPA): Extension to Peptides in a Polar Solvent

scientific article published on 14 January 2021

Initial Aggregation and Ordering Mechanism of Diphenylalanine from Microsecond All-Atom Molecular Dynamics Simulations

scientific article published on 14 December 2018

Molecular Dynamics Simulations of 2-Aminopurine-Labeled Dinucleoside Monophosphates Reveal Multiscale Stacking Kinetics

scientific article published on 28 February 2019

Motif V regulates energy transduction between the flavivirus NS3 ATPase and RNA-binding cleft

scientific article published on 30 December 2019

RNA-Dependent Structures of the RNA-Binding Loop in the Flavivirus NS3 Helicase

scientific article published on 16 March 2020

Residue-Level Allostery Propagates through the Effective Coarse-Grained Hessian

scientific article published on 06 April 2020

Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories

scientific article published on 28 April 2022

The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX)4 and Coumarin-(RXDX)4 Conjugate β-Sheets

scientific article published on 24 February 2020

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