Irfan Alibay
Scientific Lead Senior Research Software Engineer at Open Free Energy Initiative
Macclesfield, England, United Kingdom
Summary
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Rockstar🎓
Top SchoolIrfan Alibay is a computational chemist and research software engineer with a decade of experience driving atomistic biomolecular modelling, specializing in protein–ligand interactions, carbohydrate conformational landscapes, and large-scale free energy methods. As Science & Infrastructure Lead at the Open Free Energy project and a core developer on MDAnalysis, he builds open source tooling and infrastructure to make alchemistry and MD analysis reproducible and scalable. His work spans classical and enhanced-sampling molecular dynamics, test automation, and performance acceleration of scientific codes, with a track record of shipping user-focused features such as user-defined density grids in MDAnalysis. Formerly a UK-registered pharmacist, he combines domain knowledge from clinical pharmacy with deep computational expertise to bridge theory, software, and real-world drug discovery problems. He is an active open-source contributor and grant-supported developer (CZI EOSS4), interested in ML, multiscale modelling, and novel uses of emerging computing technologies.
10 years of coding experience
8 years of employment as a software developer
A-levels, A-levels at Altrincham Grammar School for BoysDoctor of Philosophy (PhD), Computational Chemistry/Biology, Doctor of Philosophy (PhD), Computational Chemistry/Biology at The University of Manchester
French, German, English
Github Skills (10)
analyse10
molecular-dynamics-simulation10
molecular-simulation10
python10
nonlinear-dynamics10
testing10
numpy9
unit-testing9
computational-chemistry8
data-analysis8
Programming languages (13)
Github contributions (5)
MDAnalysis/mdanalysis
Sep 2018 - Jan 2023
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Role in this project:
Back-end Developer & Test Automation Engineer
Back-end Developer & Test Automation EngineerContributions:16 releases, 1536 reviews, 314 commits in 4 years 5 months
Contributions summary:Irfan contributed significantly to the `mdanalysis/mdanalysis` repository by implementing and testing a new feature involving user-defined grids for density calculations. Their work included adding user-defined grid functionality to the density calculation code, providing documentation, and creating comprehensive tests to ensure functionality and handle potential error conditions. The user also integrated bond and angle reading to the PARM7 TOPParser.
molecular-dynamics-simulationmolecular-dynamics-simulationspython-librarypythonscience
OpenFreeEnergy/openfe
Jan 2022 - Jan 2023
The Open Free Energy toolkit
Contributions:4 releases, 828 reviews, 141 commits in 11 months
chemical-engineeringchemistrymolecular-dynamicsdockingfree-energy
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