Computational Chemist

Topos Bio

At Topos Bio, we're pioneering drug discovery for intrinsically disordered proteins—targets that have eluded conventional approaches in neurodegeneration, oncology, and cardiometabolic disease.

We’re seeking a Computational Chemist to help generate novel molecules for a variety of targets and collaborate closely with AI researchers and experimental scientists.

What you will do

• Develop scalable workflows to generate and screen thousands of potential drug candidates

• Design and run molecular dynamics simulations, applying enhanced sampling methods to characterize protein-ligand binding and conformational dynamics

• Engineer and optimize data pipelines that handle large-scale molecular simulations and structure-based predictions

• Build and optimize cheminformatics pipelines for compound filtering, property prediction, fingerprint-based similarity search, and chemical space analysis

• Collaborate with AI researchers to incorporate simulation data into model training and inference pipelines

• Bridge scientific rigor with practical results, ensuring