Jeffrey Wagner
Infrastructure Lead at Open Force Field Initiative
California, United States
Summary
🤩
Rockstar🎓
Top SchoolJeffrey Wagner is an Infrastructure Lead and technical steward with a decade of experience building robust scientific software and infrastructure for computational drug design. At the Open Force Field Initiative he moved from founding Software Scientist to Infrastructure Lead, shaping the toolkit's architecture, interoperability, and maintainability while driving reproducible workflows. His background combines a PhD in Chemistry/Biochemistry, hands-on molecular simulation and docking automation, and practical DevOps/containerization experience from academic and industry roles including D3R and Pfizer. Based in California, he bridges domain science and software engineering to make computers better at drug design and maintains an active open-source presence as a Technical Lead on GitHub. An underappreciated strength is his consistent focus on long-term sustainability—training teams, documenting architecture, and shipping tooling that eases community adoption.
10 years of coding experience
5 years of employment as a software developer
BA, Chemistry and Physics, BA, Chemistry and Physics at Claremont McKenna CollegeUniversity of California San Diego
Github Skills (141)
hugo10
conda-build10
interoperability10
simulator10
converting10
parameterization10
wave10
cookiecutter10
pocket10
mechanics10
computational-biology10
optimization10
validation10
molecular-simulation10
logistics10
Programming languages (12)
Github contributions (5)
conda-forge/openff-forcefields-feedstock
Apr 2021 - Oct 2025
A conda-smithy repository for openff-forcefields.
Contributions:3 reviews, 37 PRs, 17 pushes in 4 years 6 months
conda
openforcefield/toolkit-installer-constructor
Jul 2019 - Aug 2021
Recipe for making single-file installers of the Open Force Field toolkit
Contributions:2 PRs, 13 pushes, 4 branches in 2 years 1 month
installersrecipeinstallertoolkitfield
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