Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases. - S. Kashif Sadiq; David W. Wright 001; Simon J. Watson 002; Stefan J. Zasada; Ileana Stoica; Peter V. Coveney (J. Chem. Inf. Model., 2008)

Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases. - S. Kashif Sadiq; David W. Wright 001; Owain Kenway; Peter V. Coveney (J. Chem. Inf. Model., 2010)

Towards high-throughput, high-performance computational estimation of binding affinities for patient specific HIV-1 protease sequences. - Owain Kenway; David W. Wright 001; Helmut Heller; André Merzky; Gavin J. Pringle; Jules Wolfrat; Peter V. Coveney; Shantenu Jha (TG, 2011)

Resolution of Discordant HIV-1 Protease Resistance Rankings Using Molecular Dynamics Simulations. - David W. Wright 001; Peter V. Coveney (J. Chem. Inf. Model., 2011)

Ten Simple Rules for Effective Computational Research. - 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; et al. (PLoS Comput. Biol., 2014)

Enabling Trade-offs Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight. - Jumana Dakka; Kristof Farkas-Pall; Vivek Balasubramanian; Matteo Turilli; Shunzhou Wan; David W. Wright 001; Stefan J. Zasada; Peter V. Coveney; Shantenu Jha (CCGrid, 2018)

Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations. - Jumana Dakka; Kristof Farkas-Pall; Matteo Turilli; David W. Wright 001; Peter V. Coveney; Shantenu Jha (eScience, 2018)

High-throughput binding affinity calculations at extreme scales. - Jumana Dakka; Matteo Turilli; David W. Wright 001; Stefan J. Zasada; Vivek Balasubramanian; Shunzhou Wan; Peter V. Coveney; Shantenu Jha (BMC Bioinform., 2018)

Rapid, concurrent and adaptive extreme scale binding free energy calculation. - Jumana Dakka; Kristof Farkas-Pall; Vivek Balasubramanian; Matteo Turilli; David W. Wright 001; Shunzhou Wan; Stefan J. Zasada; Peter V. Coveney; Shantenu Jha (CoRR, 2018)

Practical challenges for biomedical modeling using HPC. - David W. Wright 001; Robin A. Richardson; Peter V. Coveney (PeerJ Prepr., 2018)

Introducing VECMAtk - Verification, Validation and Uncertainty Quantification for Multiscale and HPC Simulations. - Derek Groen; Robin A. Richardson; David W. Wright 001; Vytautas Jancauskas; Robert Sinclair; Paul Karlshoefer; Maxime Vassaux; Hamid Arabnejad; Tomasz Piontek; Piotr Kopta; Bartosz Bosak; Jalal Lakhlili; et al. (ICCS (4), 2019)

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. - Shunzhou Wan; Agastya P. Bhati; David W. Wright 001; Ian D. Wall; Alan P. Graves; Darren V. S. Green; Peter V. Coveney (J. Chem. Inf. Model., 2022)

Quantum Mechanics/Molecular Mechanics 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 001; Vid Stojevic; Adrian J. Mulholland (J. Chem. Inf. Model., 2025)