Publications by authors named "Darren Wragg"

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Computational Workflow to Unravel the Structural Dynamics of Supramolecular Metallacages in Solution.
Julia A Stebani, Iñigo Iribarren Aguirre, Gohar A Siddiqui, Darren Wragg, Alessio Gagliardi

J Chem Theory Comput· December 2025

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Polypyridyl Ru(II) tamoxifen analogues: Estrogen receptor-targeted dual photodynamic and chemotherapeutic agents.
Guillermo Moreno-Alcántar, Claudia Schmidt, Darren Dennis Wragg, Riccardo Scotti, Iñigo Iribarren Aguirre

J Inorg Biochem· December 2025

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Unraveling the Molecular Basis for G-Quadruplex-Binders to ALS/FTD-Associated G4C2 Repeats of the C9orf72 Gene.
Luisa D'Anna, Darren Wragg, Daniela Mauro, Simona Rubino, Alessio Terenzi

Chembiochem· April 2025

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Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study.
Gohar Ali Siddiqui, Julia A Stebani, Darren Wragg, Phaedon-Stelios Koutsourelakis, Angela Casini

Chemistry· November 2023

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"Dynamical Docking" of Cyclic Dinuclear Au(I) Bis-N-heterocyclic Complexes Facilitates Their Binding to G-Quadruplexes.
Clemens Kaußler, Darren Wragg, Claudia Schmidt, Guillermo Moreno-Alcántar, Christian Jandl

Inorg Chem· December 2022

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Aquaglyceroporin Modulators as Emergent Pharmacological Molecules for Human Diseases.
Catarina Pimpão, Darren Wragg, Inês V da Silva, Angela Casini, Graça Soveral

Front Mol Biosci· February 2022

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Mechanisms of irreversible aquaporin-10 inhibition by organogold compounds studied by combined biophysical methods and atomistic simulations.
Catarina Pimpão, Darren Wragg, Riccardo Bonsignore, Brech Aikman, Per Amstrup Pedersen

Metallomics· September 2021

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Bioconjugate Supramolecular Pd Metallacages Penetrate the Blood Brain Barrier and .
Ben Woods, Rúben D M Silva, Claudia Schmidt, Darren Wragg, Marco Cavaco

Bioconjug Chem· July 2021

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Aquaporin-driven hydrogen peroxide transport: a case of molecular mimicry?
Darren Wragg, Stefano Leoni, Angela Casini

RSC Chem Biol· December 2020

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Unveiling the Mechanisms of Aquaglyceroporin-3 Water and Glycerol Permeation by Metadynamics.
Darren Wragg, Andreia de Almeida, Angela Casini, Stefano Leoni

Chemistry· July 2019

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Molecular Basis of Aquaporin-7 Permeability Regulation by pH.
Andreia F Mósca, Andreia de Almeida, Darren Wragg, Ana P Martins, Farzana Sabir

Cells· November 2018

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On the Mechanism of Gold/NHC Compounds Binding to DNA G-Quadruplexes: Combined Metadynamics and Biophysical Methods.
Darren Wragg, Andreia de Almeida, Riccardo Bonsignore, Fritz E Kühn, Stefano Leoni

Angew Chem Int Ed Engl· October 2018

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Templated Chromophore Assembly on Peptide Scaffolds: A Structural Evolution.
Lou Rocard, Darren Wragg, Samuel Alexander Jobbins, Lorenzo Luciani, Johan Wouters

Chemistry· October 2018

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The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods.
Andreia de Almeida, Andreia F Mósca, Darren Wragg, Margot Wenzel, Paul Kavanagh

Chem Commun (Camb)· March 2017

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