Computational Chemist

Persist Bio is an early-stage startup we are building a discovery platform for cryoprotectants with the goal of making cutting edge vitrification formulations for organ and tissue banking.

The platform runs as an active learning loop between in silico and in vitro pipelines: candidates are identified through computational screening tested in the lab and the results feed back into the models to make improved selections for the next round of testing. We are looking for a computational chemist to run the in silico side spanning cheminformatics quantum chemistry COSMO-RS molecular dynamics and machine learning.

Tasks

Run COSMO-RS: conformer generation quantum chemistry sigma-profiles and solution properties for multi-component systems.

Build machine learning models on the output to predict candidates for in vitro testing and feed high-throughput assay results back into the models as an active learning loop.

Run molecular dynamics simulations: water-network descriptors ice binding and force field parametrization.

Automate the pipeline so it runs on tens of thousands of compounds. Automating force field parametrization will be especially important.

Requirements

Deep experience in at least one of: COSMO-RS or equivalent solvation thermodynamics molecular dynamics or machine learning.

Ability to write code and work at the command line level.

Experience running calculations at scale.

Excellent spoken and written English (German is a plus).

Experience with any of the following or similar: ORCA TURBOMOLE COSMOtherm openCOSMO-RS CREST GROMACS or RDKit.

Evidence of published work or open-source contributions.

Experience with AI-assisted development tools such as Claude Code.

Comfortable using AI tools to move faster across analysis writing automation and execution.

Nice to have

Familiarity with cryobiology.

Personal interest in longevity biohacking health-tech biotech AI rationalism or ambitious frontier technology.

Force field parametrization for non-standard small molecules.

Benefits

Direct access to the founder and leadership team with no unnecessary middle layer.

High autonomy and fast decision-making.

Work from home.t most of these requirements and are driven by our mission we encourage you to apply.