Porting a commercial application to OpenCL: a case study. - Simon Krige; Mark Mackey; Simon McIntosh-Smith; Richard B. Sessions (IWOCL, 2014)

Assessment of Binding Affinity via Alchemical Free-Energy Calculations. - Maximilian Kuhn; Stuart Firth-Clark; Paolo Tosco; Antonia S. J. S. Mey; Mark Mackey; Julien Michel (J. Chem. Inf. Model., 2020)

Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies. - Jenke Scheen; Wilson Wu; Antonia S. J. S. Mey; Paolo Tosco; Mark Mackey; Julien Michel (J. Chem. Inf. Model., 2020)

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale. - Joshua T. Horton; Simon Boothroyd; Jeffrey Wagner; Joshua A. Mitchell; Trevor Gokey; David L. Dotson; Pavan Kumar Behara; Venkata Krishnan Ramaswamy; Mark Mackey; John D. Chodera; Jamshed Anwar; David L. Mobley; et al. (J. Chem. Inf. Model., 2022)

Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation Simulations. - Scott D. Midgley; Sofia Bariami; Matthew Habgood; Mark Mackey (J. Chem. Inf. Model., 2025)