Computational Chemist Programmer

RxCelerate Ltd

Closing Date: 24/03/2023


The RxCelerate group is an out-sourced drug development platform and is one of the fastest growing companies in the UK. We design and deliver complete drug development programs and project management for our clients, from inception through to Phase II clinical studies, offering services to the pharmaceutical industry across small molecule and biologic development. Our team is dedicated to applying the most innovative methods to accelerate drug discovery paradigms.


We are currently looking to recruit a computational chemist/programmer to expand our group. Computational design is at the forefront of our approach, driving projects with innovative methodologies and solving challenging problems for our clients. As part of our success and continued expansion, we are looking to add a new member to our in-silico discovery team. The team designs both small molecules and biologics, often on completely novel targets, which require an appetite for the application and development of innovative methods to achieve project goals. In the role of computational chemist/programmer you will be involved in the development of novel software methodologies and implementation and evaluation of cutting edge research.

It is important that you are self-motivated and have the determination to solve complex problems whilst working as part of a successful team and have an appetite to learn.

Key requirements

• You will ideally have a PhD or MSc with a chemistry or physics background, although degree level candidates also considered

• Experience of QM and QM/MM calculations for both small molecules and/or biomolecules

• Experience with GAMESS is an advantage.

• Proficiency of a programming language such as Python and cheminformatics libraries such as RDkit and Open babel

• Knowledge of workflow software such as Knime an advantage

• Experience with linux pipelining and BASH scripting an advantage.

• Excellent time management skills

• Excellent communication (both verbal and written) and organisational skills

• Proven ability to work as part of a team of people with diverse skills and scientific backgrounds

• Ability to develop novel software methods and reduce to practice

• Use of molecular dynamics using AMBER, GROMACS, NAMD and open MM and critical analysis of outputs and methodologies an advantage

• Familiarity with HPC and GPU implementations a distinct advantage

This is a challenging and rewarding role for which all applicants with an appropriate scientific background are encouraged to apply.

RxCelerate offers a competitive salary with an annual bonus scheme and company benefit package.

Application process

When applying for this role, please include a cover letter outlining how you meet the competencies described above. Interested applicants should send a cover letter and curriculum vitae in PDF format to by Fri 24th March.

Informal enquires can also be directed to this email address. Applicants must be eligible to work in the UK.