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Journal of Chemical Information and Modeling|August 25, 2020
grand: A Python Module for Grand Canonical Water Sampling in OpenMMMarley L Samways, Hannah E Bruce Macdonald, Jonathan W EssexBiophysical Journal|October 6, 2018
Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxRGraham M Smeddle, Hannah E Bruce Macdonald, Jonathan W Essex, et al.Journal of Chemical Information and Modeling|December 5, 2022
Water Networks in Complexes between Proteins and FDA-Approved DrugsMarley L Samways, Hannah E Bruce Macdonald, Richard D Taylor, et al.Journal of Chemical Theory and Computation|November 20, 2018
Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical PerturbationsHannah E Bruce Macdonald, Christopher Cave-Ayland, Gregory A Ross, et al.Chemical Society Reviews|June 29, 2021
Water molecules at protein-drug interfaces: computational prediction and analysis methodsMarley L Samways, Richard D Taylor, Hannah E Bruce Macdonald, et al.Journal of Chemical Theory and Computation|November 2, 2017
Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte CarloGregory A Ross, Hannah E Bruce Macdonald, Christopher Cave-Ayland, et al.Chemical Science|November 9, 2022
End-to-end differentiable construction of molecular mechanics force fieldsYuanqing Wang, Josh Fass, Benjamin Kaminow, et al.Biochemistry|August 3, 2021
Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric SpecificityJessica L Thomaston, Marley L Samways, Athina Konstantinidi, et al.Living Journal of Computational Molecular Science|November 16, 2022
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, et al.Living Journal of Computational Molecular Science|August 30, 2021
Best Practices for Alchemical Free Energy Calculations [Article v1.0]Antonia S J S Mey, Bryce K Allen, Hannah E Bruce Macdonald, et al.Pageof 1