David W. Wright

14 papers B 1Journal 10Unranked 3

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition. J. Chem. Inf. Model. Marko Hanzevacki, Rebecca M. Twidale, Eric J. M. Lang, Will Gerrard, David W. Wright, Vid Stojevic, Adrian J. Mulholland
2022	J	`jnl`	Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. J. Chem. Inf. Model. Shunzhou Wan, Agastya P. Bhati, David W. Wright, Ian D. Wall, Alan P. Graves, Darren V. S. Green, Peter V. Coveney
2019	—	`conf`	Introducing VECMAtk - Verification, Validation and Uncertainty Quantification for Multiscale and HPC Simulations. ICCS (4) Derek Groen, Robin A. Richardson, David W. Wright, Vytautas Jancauskas, Robert Sinclair, Paul Karlshoefer, Maxime Vassaux, Hamid Arabnejad, Tomasz Piontek, Piotr Kopta, Bartosz Bosak, Jalal Lakhlili, Olivier Hoenen, Diana Suleimenova, Wouter Edeling, Daan Crommelin, Anna Nikishova, Peter V. Coveney
2018	—	`conf`	Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations. eScience Jumana Dakka, Kristof Farkas-Pall, Matteo Turilli, David W. Wright, Peter V. Coveney, Shantenu Jha
2018	B	`conf`	Enabling Trade-offs Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight. CCGrid Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, Shunzhou Wan, David W. Wright, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha
2018	J	`jnl`	High-throughput binding affinity calculations at extreme scales. BMC Bioinform. Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha
2018	J	`jnl`	Practical challenges for biomedical modeling using HPC. PeerJ Prepr. David W. Wright, Robin A. Richardson, Peter V. Coveney
2018	J	`jnl`	Rapid, concurrent and adaptive extreme scale binding free energy calculation. CoRR Jumana Dakka, Kristof Farkas-Pall, Vivek Balasubramanian, Matteo Turilli, David W. Wright, Shunzhou Wan, Stefan J. Zasada, Peter V. Coveney, Shantenu Jha
2017	J	`jnl`	High-throughput Binding Affinity Calculations at Extreme Scales. CoRR Jumana Dakka, Matteo Turilli, David W. Wright, Stefan J. Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V. Coveney, Shantenu Jha
2014	J	`jnl`	Ten Simple Rules for Effective Computational Research. PLoS Comput. Biol. James M. Osborne, Miguel O. Bernabeu, Maria Bruna, Ben Calderhead, Jonathan Cooper, Neil Dalchau, Sara-Jane Dunn, Alexander G. Fletcher, Robin Freeman, Derek Groen, Bernhard Knapp, Greg J. McInerny, Gary R. Mirams, Joe Pitt-Francis, Biswa Sengupta, David W. Wright, Christian A. Yates, David Gavaghan, Stephen Emmott, Charlotte M. Deane
2011	J	`jnl`	Resolution of Discordant HIV-1 Protease Resistance Rankings Using Molecular Dynamics Simulations. J. Chem. Inf. Model. David W. Wright, Peter V. Coveney
2011	—	`conf`	Towards high-throughput, high-performance computational estimation of binding affinities for patient specific HIV-1 protease sequences. TG Owain Kenway, David W. Wright, Helmut Heller, André Merzky, Gavin J. Pringle, Jules Wolfrat, Peter V. Coveney, Shantenu Jha
2010	J	`jnl`	Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases. J. Chem. Inf. Model. S. Kashif Sadiq, David W. Wright, Owain Kenway, Peter V. Coveney
2008	J	`jnl`	Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases. J. Chem. Inf. Model. S. Kashif Sadiq, David W. Wright, Simon J. Watson, Stefan J. Zasada, Ileana Stoica, Peter V. Coveney