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The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney

Version 1 posted 14 March 2022

191

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Analytical Chemistry

Working Paper

Mass Spectrometry Reveals the Assembly Pathway of Encapsulated Ferritins and Highlights a Dynamic Ferroxidase Interface

Jennifer Ross, Thomas Lambert, Cecilia Piergentili, Didi He, Kevin J. Waldron, C. Logan Mackay, Jon Marles-Wright, David Clarke

Version 1 posted 27 September 2019

362

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Biological and Medicinal Chemistry

Working Paper

Xanthine-Based Photoaffinity Probes Allow Assessment of Ligand Engagement by TRPC5 Channels

Claudia Bauer, Aisling Minard, Isabelle Pickles, Matthew Burnham, Nikil Kapur, David Beech, Stephen Muench, Megan Wright, Stuart Warriner, Robin Bon

Version 2 posted 28 February 2020

695

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Catalysis

Working Paper

Metallopolymerization as a Strategy to Translate Ligand-Modulated Chemoselectivity to Porous Catalysts

Wen-Yang Gao, Andrew A. Ezazi, Chen-Hao Wang, Jisue Moon, Carter Abney, Joshua Wright, David Powers

Version 1 posted 02 January 2019

765

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Biological and Medicinal Chemistry

Working Paper

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

David Wright, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Version 2 posted 04 March 2019

1,155

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Biological and Medicinal Chemistry

Working Paper

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

Shunzhou Wan, Agastya Bhati, David Wright, Ian Wall, Alan Graves, Darren Green, Peter Coveney

Version 2 posted 19 April 2022

269

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Biological and Medicinal Chemistry

Working Paper

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

David Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Version 1 posted 02 July 2019

662

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Catalysis

Working Paper

QM/MM simulations distinguish insulin-regulated aminopeptidase substrate (oxytocin) and inhibitor (angiotensin IV) and reveal determinants of activity and inhibition

Marko Hanzevacki, Rebecca M. Twidale, Eric J. M. Lang, Will Gerrard, David W. Wright, Vid Stojevic, Adrian J. Mulholland

Version 1 posted 16 August 2024

139

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Materials Science

Working Paper

Disentangling Second Harmonic Generation from Multiphoton Photoluminescence in Halide Perovskites using Multidimensional Harmonic Generation

Darien Morrow, Matthew Hautzinger, David Lafayette, Jason Scheeler, Lianna Dang, Meiying Leng, Daniel Kohler, Amelia Wheaton, yongping fu, Ilia Guzei, Jiang Tang, Song Jin, John Wright

Version 2 posted 04 June 2020

1,306

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9 results in David Wright in Authors: David Wright

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Mass Spectrometry Reveals the Assembly Pathway of Encapsulated Ferritins and Highlights a Dynamic Ferroxidase Interface

Xanthine-Based Photoaffinity Probes Allow Assessment of Ligand Engagement by TRPC5 Channels

Metallopolymerization as a Strategy to Translate Ligand-Modulated Chemoselectivity to Porous Catalysts

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

QM/MM simulations distinguish insulin-regulated aminopeptidase substrate (oxytocin) and inhibitor (angiotensin IV) and reveal determinants of activity and inhibition

Disentangling Second Harmonic Generation from Multiphoton Photoluminescence in Halide Perovskites using Multidimensional Harmonic Generation

9 results in Authors: David Wright