Computational Biochemist

S3 Science Recruitment; Manchester; On-site; GBP 40,000 - 60,000; Full time

Job summary

A scientific recruitment agency in the UK is seeking a Computational Chemist to support early-stage discovery programmes. This hands-on role involves applying computational chemistry to guide molecular design and decision-making. The ideal candidate will have a PhD or MSc in a related field and experience with molecular modelling tools such as RDKit and OpenMM. Strong programming skills in Python and the ability to communicate insights clearly are essential. Join a collaborative team to contribute to innovative scientific projects.

Qualifications

• Strong foundation in molecular interactions and structure-function relationships.
• Hands-on experience with molecular modelling tools.
• Able to communicate insights clearly to experimental scientists.

Responsibilities

• Apply modelling methods to support discovery and optimisation projects.
• Perform structure-based and ligand-based modelling.
• Develop and maintain reproducible computational workflows.

Skills

Molecular modelling

Cheminformatics methods

Data analysis

Collaboration with scientists

Programming in Python

Education

PhD or MSc in Computational Chemistry

Chemistry or related field

Tools

RDKit

OpenMM

GROMACS

Schrödinger

MOE

Job description

The role

We are seeking a Computational Chemist to support and shape early-stage discovery programmes. This is a hands‑on scientific role with genuine ownership, working directly with experimental scientists to guide molecular design and decision‑making.

You will apply computational chemistry and cheminformatics approaches to understand molecular interactions, prioritise designs, and support iterative optimisation cycles.

Key responsibilities

• Apply molecular modelling and cheminformatics methods to support discovery and optimisation projects
• Perform structure‑based and ligand‑based modelling (e.g. docking, scoring, SAR analysis)
• Analyse and interpret molecular data to guide experimental strategy
• Develop and maintain reproducible computational workflows and pipelines
• Work closely with chemists, biologists, and data scientists in a highly collaborative environment
• Contribute to project reviews, scientific discussions, and platform development

Your background

• PhD or MSc in Computational Chemistry, Chemistry, Chemical Biology, or a related field
• Strong foundation in molecular interactions, energetics, and structure–function relationships
• Hands‑on experience with tools such as RDKit, OpenMM, GROMACS, Schrödinger, MOE, or similar
• Programming experience in Python (additional scripting or data tools a plus)
• Comfortable working in a startup or small‑team environment with evolving priorities
• Able to communicate computational insights clearly to experimental scientists

Desirable experience

• Exposure to drug discovery or molecular design programmes
• Experience integrating computational and experimental data
• Familiarity with machine learning or data‑driven modelling approaches
• Prior experience in early‑stage biotech, spin‑outs, or interdisciplinary research teams