Published date Posted on Indeed on Aug 02, 2022 (17 d ago)

Want to come help us build awesome open source software for drug discovery, work with the world’s biggest distributed computing platform (Folding@home), and make GPU-accelerated free energy calculations and molecular simulations within the OpenMM ecosystem even more powerful? Enjoy working with cross-disciplinary teams of developers, and scientists to make software that powers awesome discoveries? We’re looking for software scientists to join us!

What we’re looking for:

  • Someone with an aptitude for Python, and potentially also C++/CUDA/OpenCL

  • You speak Python at a level where you are comfortable writing classes with inheritance, your own decorators and context managers, and parameterized unit tests.

  • Your IDE is configured with modern tooling like black autoformatting, pylint, and AI-assisted autocompletion

  • We make extensive use of git and GitHub: branches, forks, PRs, rebasing, cherry-picking are not foreign concepts to you

  • Your exploratory work happens in notebooks and you like when they look pretty

  • Code reviews do not sound scary but exciting

  • You have a passion for working together with other software developers, software scientists, and scientists to make awesome, usable tools for science; we work closely with organizations like the Molecular Sciences Software Institute (MolSSI) to jointly develop software best practices (see our own best practices and MolSSI’s ) to better enable the community to collaborate and to ensure our students and postdocs are familiar with best practices used in industry

  • You are excited to collaborate with other organizations like Folding@home, the Open Force Field Initiative, the Drug Design Data Resource (D3R), and the Molecular Sciences Software Institute (MolSSI)

  • You possess a good measure of patience in working with a variety of different kinds of people

  • You’re excited about contributing to some amazing scientific initiatives in open science, drug discovery, and open source software to enable this

  • You can ensure at least a few key hours of your workday overlap normal NYC working hours (M-F 10-5)

Other bonus (but certainly not required!) experience:

  • You have Python packaging experience with conda, which makes it easy to deploy tools and their dependencies (including GPU-accelerated tools). Huge bonus points if you’ve contributed to the fantastic packaging ecosystem conda forge

  • You have enough CI experience to be excited by GitHub Actions. Green check marks make you happy.

  • You have any experience with biomolecular simulation theory and/or simulation packages (especially OpenMM) is a huge plus

  • You have any exposure to the concepts or tools of Markov chain Monte Carlo, since a lot of our algorithms are based on these concepts

  • You have a degree (BS, PhD) in the physical or biosciences or computer-focused discipline, but this is certainly not required

  • You have some experience with cloud dev ops (e.g. AWS EC2, S3, AWS Batch) is a plus, since we’re starting to migrate some Folding@home workflows there


We’re open to people living anywhere! We’re looking to contract out remotely for the time being, with the option to hire you in-person in NYC (either initially or in the future).

How to apply:

Send an email to with the following information:

  • Your contact information

  • A short note on why you’re interested A current CV or resumé

  • Links to a GitHub page (if you have one!) or any other

  • An indication of the rough compensation range you’re looking for; we’re flexible here, and will try to make things work if it looks like a good fit

We’ll start contacting promising applicants right away, but official offers will be made pending final approval of funding from MSKCC.

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