Hannah E Bruce Macdonald

Years Active: 2018-2022
Publications (10 Years): 5

Memorial Sloan Kettering Cancer Center

University of Southampton (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Memorial Sloan Kettering Cancer Center

United States

Postdoctoral research fellow

Education History

University of Southampton

United Kingdom

PHD

University of Oxford

United Kingdom

MSC

University of Bristol

United Kingdom

MSC

Publications

Marley L Samways, Hannah E Bruce Macdonald, Richard D Taylor, Jonathan W Essex
Water Networks in Complexes between Proteins and FDA-Approved Drugs. Journal of chemical information and modeling (2022)
David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, John D Chodera, Antonia S J S Mey, David L Mobley, Laura Perez Benito, Christina E M Schindler, Gary John Tresadern, Gregory L Warren
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]. Living journal of computational molecular science 4 (1) (2022)
Yuanqing Wang, Josh Fass, Benjamin Kaminow, John E Herr, Dominic A Rufa, Ivy Zhang, Iván Pulido, Michael M Henry, Hannah E Bruce Macdonald, Kenichiro Takaba, John D Chodera
End-to-end differentiable construction of molecular mechanics force fields. Chemical science 13 (41) (2022)
Marley L Samways, Hannah E Bruce Macdonald, Jonathan W Essex
grand: A Python Module for Grand Canonical Water Sampling in OpenMM. Journal of chemical information and modeling 60 (10) (2020)
Hannah E Bruce Macdonald, Christopher Cave-Ayland, Gregory A Ross, Jonathan W Essex
Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations. Journal of chemical theory and computation 14 (12) (2018)

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