Hannah E Bruce Macdonald
6PUBLICATIONS
30CO-AUTHORS
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Publications (6)
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|Dec 05, 2022
Water Networks in Complexes between Proteins and FDA-Approved Drugs.Marley L Samways, Hannah E Bruce Macdonald, Richard D Taylor
|Nov 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
|Nov 09, 2022
End-to-end differentiable construction of molecular mechanics force fields.Yuanqing Wang, Josh Fass, Benjamin Kaminow
|Aug 30, 2021
Best Practices for Alchemical Free Energy Calculations [Article v1.0].Antonia S J S Mey, Bryce K Allen, Hannah E Bruce Macdonald
|Aug 25, 2020
grand: A Python Module for Grand Canonical Water Sampling in OpenMM.Marley L Samways, Hannah E Bruce Macdonald, Jonathan W Essex
|Nov 20, 2018
Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations.Hannah E Bruce Macdonald, Christopher Cave-Ayland, Gregory A Ross
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Frequent Collaborators
3 joint publications
Jonathan W Essex
3 joint publications
John D Chodera
2 joint publications
Marley L Samways
2 joint publications
Antonia S J S Mey
2 joint publications
David F Hahn
2 joint publications
David L Mobley
2 joint publications
Gary Tresadern
1 joint publications
Bryce K Allen
1 joint publications
Maximilian Kuhn
1 joint publications
Julien Michel
