Hannah Macdonald
Senior Research Investigator
United Kingdom
Summary
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Rockstar🎓
Top SchoolHannah Macdonald is a computational chemist and senior research investigator with seven years’ experience applying molecular simulation and free-energy methods to drug discovery. She has progressed from postdoctoral research at MSKCC—where she helped develop open-source tools like perses and openmmtools and worked on adaptive sampling—to industry roles at MSD, CHARM Therapeutics, and now Isomorphic Labs. Her contributions include back-end development on the high-profile Folding@home coronavirus project, writing Python/OpenMM pipelines to set up and run SARS-CoV-2 protein simulations. Comfortable at the interface of software and science, she combines rigorous PhD training with practical engineering to optimize computational workflows and allocate compute efficiently. Peers know her for shipping reproducible simulation toolchains that accelerate decision-making in molecular design.
7 years of coding experience
5 years of employment as a software developer
South Hampstead High SchoolMaster of Science (MSc), Theoretical and Computational Chemistry, Master of Science (MSc), Theoretical and Computational Chemistry at University of OxfordDoctor of Philosophy (PhD), Computational Chemistry, Doctor of Philosophy (PhD), Computational Chemistry at University of SouthamptonMaster of Science (MSc), Chemistry, Master of Science (MSc), Chemistry at University of Bristol
Stackoverflow
1reputation
0reached
0answers
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Github Skills (2)
python10
computational-chemistry9
Programming languages (6)
Github contributions (5)
FoldingAtHome/coronavirus
Mar 2020 - Apr 2020
Folding@home COVID-19 efforts
Role in this project:
Back-end Developer
Back-end DeveloperContributions:50 commits, 17 PRs, 29 pushes in 27 days
Contributions summary:Hannah's commits primarily focus on setting up and simulating molecular dynamics simulations related to SARS-CoV-2 proteins. Their work involves creating Python scripts to prepare and run simulations for various models of the NSP1 and PL-PRO proteins. These scripts utilize the OpenMM library and include steps for adding solvent, minimizing energy, and equilibrating the system. They contribute to the computational modeling of these proteins.
reactjsjavascriptreactfolding
OpenFreeEnergy/cinnabar
Jan 2020 - Oct 2020
Package for consistent reporting of relative free energy results
Contributions:2 releases, 90 commits, 21 PRs in 9 months
relativereportingfree-energyconsistentrelative-free-energy
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