Lead Computational Chemist – GPCR Drug Discovery (Flexible Work)

Computational Chemistry List, Ltd. (CCL); Belfast City District; Hybrid; GBP 38,000 - 52,000; Full time

Benefits offered by this job

Holiday entitlement up to 8.4 weeks

Pension schemes

Flexible working options

Well-being support

Job summary

Queen's University Belfast seeks a Research Fellow to lead computational chemistry for a BBSRC-funded project on GPCR signalling bias. You will collaborate with Oxford chemists and Glasgow pharmacologists to design GPR84 ligands using virtual screening, ML, generative chemistry, pharmacophore modelling and MD simulations.

The role emphasizes cross-disciplinary collaboration, HPC scripting (Python, Bash) and development of scalable workflows in a flexible working environment.

Qualifications

• PhD (or to obtain within three months) in computational chemistry, computational biology, structural biology, biophysics, pharmacology or related field.
• Strong experience in virtual screening and molecular docking.
• Experience with ML/AI approaches in drug discovery.
• Familiarity with generative chemistry platforms.
• Experience with pharmacophore modelling and molecular dynamics.

Responsibilities

• Lead the computational chemistry work for the project.
• Oversee virtual screening, docking and MD simulations.
• Apply ML/AI approaches to design novel GPR84 ligands.
• Develop generative chemistry workflows and pharmacophore models.
• Collaborate with cross-disciplinary teams and maintain HPC workflows.
• Scripting and HPC environment management (Python, Bash).

Skills

Virtual screening

Molecular docking

Machine learning/AI in drug discovery

Generative chemistry

Pharmacophore modelling

Molecular dynamics simulations

Python

Bash scripting

HPC environments

GPCR knowledge

Education

PhD in computational chemistry/biophysics/related field

Job description

Queen's University Belfast seeks a Research Fellow to lead computational chemistry for a BBSRC-funded project on GPCR signalling bias. You will collaborate with Oxford chemists and Glasgow pharmacologists to design GPR84 ligands using virtual screening, ML, generative chemistry, pharmacophore modelling and MD simulations.

The role emphasizes cross-disciplinary collaboration, HPC scripting (Python, Bash) and development of scalable workflows in a flexible working environment.