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Computational Chemist at Topos Bio | San Francisco

Topos BioSan Francisco Office
On-site Full-time

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Experience Level

Entry Level

Qualifications

Candidates should possess a PhD in Computational Biophysics, Computational Chemistry, or a relevant field, along with proven experience in molecular modeling, simulation, and generative drug design. Proficiency in common computational biophysics software such as AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, and OpenEye is essential. A robust background in cheminformatics, including molecular fingerprints, QSAR/QSPR, and cheminformatics libraries like RDKit and OpenBabel, is also required. Strong coding skills in Python and familiarity with HPC cluster or cloud computing environments will be an advantage.

About the job

Join the Innovative Team at Topos Bio

At Topos Bio, we are at the forefront of drug discovery, focusing on the challenging area of intrinsically disordered proteins—molecular targets that traditional methods have struggled to address, particularly in neurodegeneration, oncology, and cardiometabolic diseases.

We are looking for a passionate and skilled Computational Chemist to join our dynamic team. This role involves the generation of novel molecules across diverse targets and requires close collaboration with AI researchers and experimental scientists to push the boundaries of drug discovery.

Your Responsibilities

  • Create and optimize scalable workflows for the generation and screening of thousands of potential drug candidates.

  • Design and execute molecular dynamics simulations, employing advanced sampling methods to analyze protein-ligand interactions and conformational changes.

  • Develop and refine data pipelines for managing large-scale molecular simulations and structure-based predictions.

  • Construct and enhance cheminformatics pipelines for compound filtering, property prediction, similarity searching, and chemical space exploration.

  • Collaborate with AI specialists to integrate simulation data into model training and inference frameworks.

  • Ensure computational protocols are scientifically sound while delivering practical outcomes.

  • Effectively communicate complex technical concepts to cross-functional teams, aiding in the understanding of capabilities and limitations.

  • Remain informed on the latest advancements in computational chemistry, generative models, and molecular simulations.

  • Lead scientific presentations to pharmaceutical partners, articulating the computational strategies employed by our team to both technical and non-technical audiences.

Qualifications

  • PhD in Computational Biophysics, Computational Chemistry, or a related discipline.

  • Demonstrable experience in molecular modeling, simulation, and generative drug design.

  • Proficient in computational biophysics software (e.g., AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, OpenEye).

  • Strong foundation in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, and cheminformatics libraries (e.g., RDKit, OpenBabel).

  • Expertise in at least one programming language, preferably Python.

  • Experience with HPC clusters or cloud computing environments, containerization, and workflow management.

About Topos Bio

Topos Bio is dedicated to revolutionizing drug discovery by targeting intrinsically disordered proteins—an area that holds immense potential for addressing complex diseases. Our innovative approach combines cutting-edge computational techniques with the latest scientific research to create transformative therapeutic solutions.

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