Scientist (m/f/d) Computational Chemistry

RESPONSIBILITIES

• Advance drug discovery projects using cutting‑edge computational chemistry, computer‑aided drug design, and machine learning techniques (including new modalities, biologics, and chemical tools)
• Develop, implement, and apply property prediction methods and AI approaches based on chemical and biological data (in vitro and in vivo)
• Apply your expertise in physics‑based calculations, including quantum mechanics and molecular dynamics simulations, and contribute to the development and evaluation of computational models and methods
• Present complex scientific results clearly to interdisciplinary audiences, guide experimental planning, and contribute to strategic project decisions
• Mentor and develop less experienced team members
• Enhance our scientific excellence and external visibility through publications and engagement with the broader scientific community in Berlin and beyond

QUALIFICATIONS

• PhD in computational chemistry, cheminformatics, chemistry, or related discipline
• Experience in computational drug design, preferably in an industrial setting, enabling close collaboration with medicinal chemistry, structural biology, screening, pharmacology, and pharmacokinetics teams
• Profound expertise in a broad spectrum of computational chemistry techniques applied to drug discovery, including structure‑ and ligand‑based design, protein modeling, molecular dynamics (with advanced analyses), free energy calculations, and machine learning
• Solid understanding of medicinal chemistry fundamentals, including physiochemical and ADME properties and their impact on molecule quality and progression
• Expert knowledge of CADD software packages and modern molecular modeling techniques
• Experience with Python scripting and KNIME workflows is a plus
• Excellent presentation skills and ability to thrive in a dynamic, interdisciplinary team environment
• Working proficiency in spoken and written English
• Independent work attitude with excellent teamwork, reliability and flexibility

WE OFFER

• A permanent contract and an attractive salary package including a variable bonus payment
• Flexible working hours including a modern workplace and the option of working from home (mobile working)
• 30 days annual leave
• Company pension scheme
• Extensive health prevention offers
• Comprehensive introduction and individual training and development
• BVG job ticket and free parking spaces directly on‑site
• A dynamic, future‑oriented and employee‑oriented company, with room for growth and your own ideas
• Interdisciplinary, agile teams with flat hierarchies
• Work on products and services with high social impact