Computational Chemistry Intern - 2027 at Genesis Molecular AI · LumiJobs

Responsibilities

Work with a dedicated mentor on a focused research project that matches your interests and expertise and addresses a key challenge in our internal and partnered drug discovery programs.
Develop and refine computational chemistry and physics methods. Potential project areas include quantum chemistry (DFT and wavefunction methods, QM/MM, torsional and conformational energetics, protonation and tautomer states), free energy simulations (relative and absolute binding free energies), and enhanced sampling (metadynamics, replica exchange, adaptive sampling).
Collaborate with our machine learning team on molecular modeling and property prediction. Potential projects include machine-learned interatomic potentials (MLIPs) and hybrid ML/MM simulations, learned molecular representations, learned collective variables for enhanced sampling, generative models of conformational ensembles, protein–ligand co-folding and binding affinity prediction, and ADME property prediction.
Work closely with our computer-aided drug discovery scientists and medicinal chemists to benchmark methods on real program data, test predictions prospectively, and integrate successful improvements into our drug discovery platform.
A PhD student with a proven track record of applying or developing computational chemistry and physics methods. Exceptional MS or advanced undergraduate students with substantial research experience are also encouraged to apply.
Experienced in one or more areas of computational chemistry: quantum chemistry, free energy methods, enhanced sampling, molecular dynamics, or machine learning for molecular systems. Depth in one area matters more than breadth across all of them.
Passionate about building methods that solve real problems, and rigorous about testing assumptions and validating results.
A skilled programmer, preferably in Python, who can quickly turn research ideas into working code and assess the accuracy and reliability of the resulting methods.
Experienced using AI coding agents to accelerate your work, with the scientific and engineering judgment to verify generated code, debug subtle failures, and recognize when results are physically wrong.
A world-class, tight-knit team of good-hearted people across software, machine learning, computational chemistry, medicinal chemistry, and biology.
A one-on-one mentor to guide your research and be your point person for questions.
An end-of-summer presentation of your work to the company.

Computational Chemistry Intern - 2027

Responsibilities

Qualification

Required

Company

Genesis Molecular AI

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