Computational Chemist/ Engineer

Computational Chemist/EngineerAbout the RoleWe are looking for an experienced Computational Chemist/Engineer to help build physics-based modelling capabilities for the best GPCR drug discovery platform with state of the art AI and Physics tools. The role sits in a start-up-like team within an established pharma company, combining hands-on delivery, scientific depth, and the opportunity to shape tools used across discovery projects.You will work in a fast-paced environment to develop robust, reusable workflows for molecularsimulation, free energy calculations, structure-based design, and compound prioritisation.ResponsibilitiesDevelop and deploy computational chemistry workflows within a cloud-based platform environment.Apply physics-based methods, including molecular dynamics, free energy calculations, docking, and structure-based modelling, to guide compound design and prioritisation.Build robust, reusable tools for simulation setup, analysis, reporting, and decision supportacross small molecule discovery programs.Use cheminformatics workflows for compound analysis, library design, and property prediction.Collaborate with machine learning scientists, software engineers, and platform teams.Translate scientific requirements into practical, user-facing computational capabilities.Communicate modelling results clearly to multidisciplinary project teams.Contribute to engineering standards, reproducible workflows, and best practices for computational chemistry delivery.QualificationsRequiredPhD in Computational Chemistry, Chemistry, Medicinal Chemistry, Biophysics, Computational Biology, or a related field; or equivalent industry experience.Strong grounding in molecular modelling, structure-based drug design, and small molecule discovery.Practical experience with molecular dynamics and/or free energy methods, preferably using tools such as OpenMM, GROMACS, AMBER, FEP, or related platforms.Experience with docking, virtual screening, protein-ligand interaction analysis, and compound prioritisation.Proficiency in Python, scientific computing, and cheminformatics toolkits such as RDKit.Experience developing maintainable scientific code, workflows, or tools for use by other scientists.Familiarity with cloud-based compute, containerised workflows, scalable infrastructure, or workflow orchestration.Strong problem-solving skills, scientific judgement, and ability to work independently in a fast-moving environment.Excellent communication skills and experience working across scientific and technical teams.Nice to HaveIndustry experience supporting small molecule drug discovery programs.Experience building scientific software, workflow automation, APIs, notebooks, or user facing tools for shared research platforms.Deeper expertise in OpenMM, FEP, TI, enhanced sampling, MM-GBSA, or related physics- based modelling approaches.Experience with high-performance or cloud computing, containers, and reproducible workflow systems.Experience applying machine learning or molecular AI to complement physics-based modelling and compound design.Experience working in start-up, scale-up, incubator, or platform-building environments.Experience using LLM’s within standard workflow practices