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Computational Modeller

2 months ago


Midlothian, United Kingdom Heriot-Watt University Full time
About the Role

We are seeking a highly skilled and motivated Research Scientist to join our team at Heriot-Watt University. The successful candidate will be responsible for managing projects related to molecular modelling, simulation, and data curation.

Key Responsibilities
  • Develop and implement simulation methodologies and run simulations to generate high-quality data.
  • Manage and maintain codes via a repository (GitHub) and ensure that the code is well-documented and publicly accessible.
  • Contribute to the development of research proposals, including proposals for independent fellowships.
  • Support teaching activities within the School of Engineering and Physical Sciences.
  • Collaborate with colleagues to prepare scientific reports, journal articles, and presentations.
  • Advise on the effective use of national computing resources and represent the research group at meetings and conferences.
  • Mentor junior members of the group, including PhD graduate students and undergraduate project research students.
Requirements
  • Hold a PhD in Chemical Engineering, Chemistry, Biochemistry, or a related subject with a strong computational component.
  • Have a strong track record of research outputs, including publications in high-quality peer-reviewed journals.
  • Excellent communication skills, including the ability to write journal articles and present results internally and externally.
  • Ability to work supportively in a laboratory environment.
Desirable Criteria
  • Familiarity with GROMACS, HOOMD, LAMMPS, and/or SAFT-based equations of state.
  • Experience with machine learning methods.
  • Experience with using and contributing to GitHub or similar code repositories.
  • Demonstrated proficiency in Python.
  • Proven HPC skills.
About Our Team

The School of Engineering & Physical Sciences at Heriot-Watt University has a strong international research reputation and close connections with the professional and industrial world of science, engineering, and technology. Our research ranges from fundamental sciences through to engineering applications, all of which are supported by strong external funding. We have around 150 full-time academic staff who drive this research activity and are based in 5 research institutes.

We deliver teaching across six programmes: Chemistry; Physics; Electrical, Electronic & Computer Engineering; Chemical & Process Engineering; Mechanical Engineering; and Brewing & Distilling. The School of Engineering & Physical Sciences has received the Bronze Award from the Athena SWAN Charter recognising excellence in championing employment of women in the fields of science and technology, engineering, and mathematics.

Heriot-Watt University has five campuses: three in the UK (Edinburgh, Scottish Borders, and Orkney), one in Dubai, and one in Malaysia. We are committed to continuous improvement and development in all our activities and have an established set of values that help us to nurture innovation and leadership.