Principal Scientist - Computational Chemistry / Principal Scientistess - Computational Chemistry

Neocleus AG - June 25, 2025

Job Opportunity: Computational Chemist

We are seeking a highly motivated Computational Chemist to join our Computational Chemistry group at our R&D site in Stein, Switzerland. With strong expertise in computer-aided chemical design and molecular modeling, you will drive innovation in our molecular design processes. In this role, you will have the opportunity to explore and integrate AI/ML methodologies alongside traditional computational chemistry approaches to enhance and accelerate the design of active ingredients. Collaboration, excellence in computational design, and a commitment to translating innovative scientific concepts into scalable solutions are essential qualities for success in this position.

Accountabilities:

  • Design and optimize molecules guided by data-driven hypotheses, in partnership with chemists, biologists, and other crop protection scientific experts.
  • Develop and implement computational workflows to support molecular design.
  • Create structure-property relationships to guide design decisions.
  • Explore emerging computational methods to improve molecular design effectiveness.
  • Provide systematic feedback to drive continuous improvement of computational chemistry infrastructures, workflows, and algorithm implementation.

Required Profile:

Required Skills:

  • PhD in computational chemistry or a related field.
  • Strong foundation in target- and ligand-based design.
  • Proficiency with standard computational chemistry/cheminformatics packages.
  • Experience with computational workflows (virtual screening, compound library design).
  • Working knowledge of Python programming.
  • Basic understanding of statistics and data analysis.
  • Proficiency in both Windows and Unix operating systems, including batch/shell scripting and CLI automation.
  • Demonstrated experience with High-Performance Computing (HPC) and distributed computing environments.
  • Demonstrated ability to work effectively in cross-functional teams.

Additional Expertise:

  • Machine learning concepts and their applications in chemistry.
  • Advanced data analysis and visualization techniques.
  • Software development.

What We Offer:

  • Access to state-of-the-art research facilities and technologies, allowing you to apply and expand your expertise in computational design and active ingredient optimization.
  • A dynamic and intellectually stimulating working environment, characterized by an open culture and a diverse workforce, where new ideas are always welcome.
  • Flexible work arrangements that promote work-life balance.
  • Investment in professional growth and development through a multidisciplinary training program tailored to foster a rewarding career in crop protection.
  • Comprehensive training and development opportunities to expand your expertise in AI/ML applications for computational chemistry, statistics, programming, and software development.
  • Be part of a strong regional science hub, offering the opportunity to engage with a vibrant community of life sciences scientists, enhancing your professional network and knowledge exchange.
  • Competitive pension fund plan, attractive bonus system, onsite doctor, fitness room, canteen, and other benefits, including family-friendly initiatives and child and family allowances.

Apply online using the form below. Only applications matching the job profile will be considered.

Location : Basel
Country : Switzerland

Application Form

Please enter your information in the following form and attach your resume (CV)

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