Computational Chemist

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.

Topos Bio

The cell is the fundamental unit of life. Conversely, every disease is the consequence of the breakdown of some cellular machinery.

At Topos Bio, we're building tools to simulate cellular building blocks and then using these simulations to design therapeutics for a variety of diseases.

We're first setting our sites on neurodegenerative diseases. These diseases affect 10s of millions of people and currently have no cure. The machinery implicated in these diseases has long been considered "undruggable". We believe we can change this.

Challenges you'll tackle

• Develop scalable workflows to generate and screen thousands of potential drug candidates
• Integrate generative models with quantum-chemical calculations, molecular docking, and virtual screening tools
• Engineer and optimize data pipelines that handle large-scale molecular simulations and structure-based predictions
• Collaborate with AI researchers to incorporate simulation data into model training and inference pipelines
• Bridge scientific rigor with practical results, ensuring computational protocols are both accurate and efficient
• Communicate technical nuances to cross-functional teams, fostering a shared understanding of capabilities and limitations
• Stay up-to-date with the latest research and breakthroughs in computational chemistry, generative models, and molecular simulation

What we're looking for

• MS or PhD in Chemistry, Computational Chemistry, Chemical Engineering, Biophysics, or a related field
• Experience with molecular modeling, simulation, and generative drug design
• Proficiency with common computational chemistry software (e.g., Schrdinger, OpenEye, Gaussian, ORCA, GROMACS)
• Solid understanding of chemical informatics concepts, such as QSAR/QSPR, descriptor calculation, and cheminformatics libraries (e.g., RDKit)
• Expert coding in at least one language (Python preferred)
• Familiarity with HPC cluster or cloud computing environments, containerization, and workflow orchestration
• Strong communication skills, with the ability to present complex ideas in clear terms

Nice to have

• Experience integrating AI or machine learning techniques for molecular generation (e.g., generative adversarial networks, reinforcement learning)
• Background in quantum chemistry methods (DFT, ab initio) and their parallelization
• Exposure to early-stage drug discovery programs, from target identification to lead optimization

Our benefits

• Competitive salary and equity package
• Comprehensive health insurance coverage for you and your family