Computational Chemist & Engineer for Drug Discovery

Nxera Pharma; England; On-site; GBP 65,000 - 90,000; Full time

Job summary

Nxera Pharma in the United Kingdom is seeking an experienced Computational Chemist/Engineer to help build physics-based modelling capabilities for our GPCR drug discovery platform, leveraging AI and advanced physics tools.

You will develop robust workflows for molecular simulation, docking, free energy calculations, and compound prioritisation, collaborating with ML scientists and software engineers to deliver usable, scalable solutions.

Qualifications

• PhD or equivalent in Computational Chemistry or related field.
• Strong grounding in molecular modelling and structure-based drug design.
• Experience with molecular dynamics and/or free energy methods (OpenMM/GROMACS/AMBER).
• Proficiency in Python and cheminformatics toolkits (RDKit).
• Experience delivering maintainable scientific code and workflows.

Responsibilities

• Develop and deploy computational chemistry workflows in a cloud-based platform.
• Apply physics-based methods (MD, FEP, docking) to guide compound design.
• Build reusable tools for simulation setup, analysis, reporting, and decision support.
• Collaborate with ML scientists, software engineers, and platform teams.
• Translate requirements into practical, user-facing computational capabilities.
• Communicate modelling results to multidisciplinary teams.
• Contribute to reproducible workflows and engineering standards.

Skills

Python

cheminformatics

molecular modelling

structure-based design

Education

PhD in Computational Chemistry or related field

Tools

OpenMM

GROMACS

AMBER

RDKit

Job description

Nxera Pharma in the United Kingdom is seeking an experienced Computational Chemist/Engineer to help build physics-based modelling capabilities for our GPCR drug discovery platform, leveraging AI and advanced physics tools.

You will develop robust workflows for molecular simulation, docking, free energy calculations, and compound prioritisation, collaborating with ML scientists and software engineers to deliver usable, scalable solutions.