Compuational Chemist

Nucleus Capital I. GMBH; United Kingdom; Remote; GBP 55,000 - 85,000; Full time

Job summary

A cutting-edge biotech startup in the UK is seeking a Computational Chemist to contribute to their molecular discovery platform. The role involves leading molecular design projects using computational chemistry and AI tools, collaborating with a diverse team, and developing predictive models. Ideal candidates will hold a PhD and have experience in molecular design and AI applications. The position offers a competitive salary of £55-85k along with flexible remote working arrangements.

Benefits

Competitive salary

Flexible work environment

Professional development opportunities

Mission-driven impact

Qualifications

• Proven track record in molecular design projects that progressed to experimental validation.
• Familiarity with protein structure and ligand datasets.
• Experience with structure-based drug design and protein-protein interactions.

Responsibilities

• Lead molecular design projects using computational chemistry and AI/ML tools.
• Collaborate with an interdisciplinary team on discovery programs.
• Develop computational workflows and predictive models.

Skills

Molecular design

Computational chemistry

Python scripting

Molecular modeling

AI/ML applications

Education

PhD in Computational Chemistry or related field

Tools

AutoDock Vina

GROMACS

PyMOL

Schrödinger

Job description

We're seeking a Computational Chemist to join our team and play a pivotal role in developing our molecular discovery platform. You'll work at the intersection of computational chemistry, AI, and agricultural innovation, helping to solve some of the world's most pressing food security challenges.

This is an exceptional opportunity to be among the first team members at a well-funded startup, working directly with an interdisciplinary team of computer scientists, medicinal chemist, plant scientist, and a business designer to build technology that transforms agriculture.

KEY RESPONSIBILITIES

• Lead molecular design projects using computational chemistry and AI/ML tools to identify novel molecular glues for agricultural applications
• Apply structure-based drug design techniques including molecular docking, dynamics simulations, and free energy calculations to optimize protein-protein-ligand interactions Design and execute virtual screening campaigns using both ligand and structure-based approaches to identify hit compounds from large chemical libraries
• Collaborate with an interdisciplinary team of AI/ML scientists, plant biologists, medicinal chemists, and business designers to advance integrated discovery programs
• Develop computational workflows and predictive models to improve molecular design efficiency and success rates

MUST HAVE QUALIFICATIONS

• **PhD in Computational Chemistry **or related field with industry experience
• Proven track record in molecular design projects that progressed to experimental validation
• **Familiarity with protein structure **and ligand datasets (PDB, PINDER, PLINDER, ChEMBL, PubChem, Zinc, Enamine, Wuxi, etc.)
• Expertise in molecular modeling including protein-ligand docking, molecular dynamics simulations, and free energy calculations.
• Proficiency with computational chemistry software (AutoDock Vina/Smina, Rosetta, OpenMM, GROMACS, RDKit, PyMOL, Schrödinger, OpenEye, MOE, or similar)
• Experienced in writing and implementing Python scripts, or utilising pipelining tools (pandas, scikit-learn)
• Experience with structure-based drug design and understanding of protein-protein interactions

NICE TO HAVE QUALIFICATIONS

• Experience with protein degradation technologies (PROTACs or molecular glues)
• **Experience with AI/ML applications **in molecular design or cheminformatics
• Familiarity with cloud computing platforms (GCP, AWS) for computational chemistry workflows
• **Publication record **in peer-reviewed journals
• **Background in agricultural **chemistry or crop protection research

WHAT WE OFFER

• Competitive compensation: £55-85k salary + equity
• Flexible work environment: Fully remote work arrangement with quarterly in-person team meetings. The current team sits across London, Cambridge, Porto, and Graz.
• Professional development: Conference attendance, academic publications, and patent filing experience
• Mission-driven impact: Contribute to global food security and environmental sustainability.

APPLICATION PROCESS

• Apply (CV and GitHub)
• Initial screening call with a team member
• Technical interview
• Final interviews
• Reference checks and offer