Computational Chemist

Posted yesterday

topos bioSanta Fe (NM)

Biochemists and Biophysicists Research and Development in the Physical, Engineering, and Life Sciences (except Nanotechnology and Biotechnology)

SENIORITY

Senior

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About the role

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 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 Lead external scientific presentations to pharmaceutical partners; Communicate the team's computational approaches for both technical audiences and business partners

What we are looking for: PhD in Computational Biophysics, Computational Chemistry, or a related field Experience with molecular modeling, simulation, and generative drug design Proficiency with common computational biophysics software (e.g. AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, Open Eye)Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e.g., RDKit, Open Babel)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 Preferred Experience integrating machine learning techniques for molecular generation Background in quantum chemistry methods (DFT, ab initio) and its application to biomolecular systems Exposure to early-stage drug discovery programs, from target identification to lead optimization

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