Concepedia

Hannah E. Bruce Macdonald

HE

10

Publications

492

Citations

10

H-Index

2017

Active since

Affiliations

Memorial Sloan Kettering Cancer Center(Current)

University of Southampton

Tri-Institutional PhD Program in Chemical Biology

Cornell University

University of California, Irvine

Hannah E. Bruce Macdonald is an author at Memorial Sloan Kettering Cancer Center specializing in biophysics, engineering, and computational biochemistry.

ORCID

Top concepts

Publications per year

2017–2022

10

Publications

10

Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning / molecular mechanics potentials

Dominic A. Rufa, Hannah E. Bruce Macdonald, Josh Fass et al. · 2020 · 102 citations · Full text

, , +26

End-to-end differentiable construction of molecular mechanics force fields

Yuanqing Wang, Josh Fass, Benjamin Kaminow et al. · Chemical Science · 2022 · 79 citations · Full text

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

David F. Hahn, Christopher I. Bayly, Melissa L. Boby et al. · Living Journal of Computational Molecular Science · 2022 · 72 citations · Full text

Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo

Gregory A. Ross, Hannah E. Bruce Macdonald, Christopher Cave-Ayland et al. · Journal of Chemical Theory and Computation · 2017 · 57 citations · Full text

, , +19

Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations

Hannah E. Bruce Macdonald, Christopher Cave-Ayland, Gregory A. Ross et al. · Journal of Chemical Theory and Computation · 2018 · 50 citations · Full text

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