Principal Scientist - Computational Chemistry / Principal Scientistess - Computational Chemistry

Neocleus AG - July 7, 2025

Join Our Team as a 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. As part of your professional development, you will have the opportunity to explore and integrate AI/ML methodologies with traditional computational chemistry approaches to accelerate and enhance the molecular design of active ingredients. Strong teamwork, excellence in computational design, and the willingness to translate innovative scientific concepts into scalable solutions are essential.

Accountabilities

  • Design and optimize molecules guided by data-driven hypotheses in collaboration with chemists, biologists, and 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 the effectiveness of molecular design.
  • 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, enabling you to apply and expand your expertise in computational design and active ingredient optimization.
  • A dynamic and intellectually stimulating working environment with an open culture and diverse workforce, where new ideas are always welcome.
  • Flexible work arrangements and work-life balance.
  • Investment in your 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.
  • Part of a strong regional science hub, offering interaction with a rich community of scientists in life sciences to enhance your professional network and knowledge exchange.
  • Competitive pension fund plan, attractive bonus system, onsite doctor, fitness room, canteen, and other benefits (family-friendly initiatives, child and family allowance).

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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