Description Directorate : School of Engineering and Physical Sciences Contract Type: Full Time (1FTE) Fixed Term (36 Months) Grade: Grade 8 (£46,485 - £56,921) Rewards and Benefits : 33 days annual leave, plus 9 buildings closed days for all full time staff (Part time workers should pro rata this by their FTE). Use our total rewards calculator: https://www.hw.ac.uk/about/work/total-rewards-calculator.htm to see the value of benefits provided by Heriot-Watt University Detailed Description The Computational Molecular Science and Engineering (CoMSE) group at Heriot-Watt University in the School of Engineering & Physical Sciences is seeking to hire a research fellow to support the open-source python-based Molecular Simulation Design Framework (MoSDeF) package. MoSDeF is an open-source framework for the initialization and parameterization of molecular simulations whose development is supported by about 30 developers world-wide. MoSDeF resides on GitHub, and development follows modern software engineering practices where developers clone, edit, and test changes, then submit them to the owners of the MoSDeF GitHub repository via pull requests. The successful candidate will have experience in developing and applying MoSDeF, or similar experience in developing and applying multi-developer open-source packages residing on GitHub for materials simulation. We are seeking candidates for a research fellow position in the Computational Molecular Science and Engineering (CoMSE) group. Applicants should hold a PhD in Chemical Engineering, Biochemistry, Chemistry or a related subject and have substantial experience in utilizing the MoSDeF toolsuite with either molecular dynamics and/or Monte Carlo methods. Applicants will have experience with regular use of/contribution to GitHub or similar code repositories and be proficient in Python. Applicants are expected to have excellent verbal and written communication skills, with a demonstrated ability to write refereed journal articles and present work at scientific/engineering conferences. The closing date for applications is Oct 8th, with interviews for shortlisted candidates to be held as soon as possible thereafter. Key Duties and Responsibilities Manage code via a repository (GitHub) and to maintain, document and publicize that code. Find and fix bugs, develop new capabilities, and respond to pull requests from other developers. Responsibility for running monthly developer meetings. Act as a source of information and advice to other members of the group on scientific protocols and simulation techniques. Be an innovator, by developing and expanding projects over time, and presenting novel ideas to other team members for adoption. Collaborate in and/or lead in the preparation of scientific reports and journal articles and present papers, posters and talks. Mentor junior members of the group (PhD graduate students or undergraduate project research students). Please note that this job description is not exhaustive, and the role holder may be required to undertake other relevant duties commensurate with the grading of the post. Activities may be subject to amendment over time as the role develops and/or priorities and requirements evolve. Education, Qualifications and Experience Essential Criteria Hold a PhD or be near completion of a PhD in Chemical Engineering, Chemistry, Biochemistry or a related subject with a strong computational component. Have experience with the MoSDeF tool-suite Have experience with using and contributing to GitHub or similar code repository. Proven HPC skills Have strong evidence of outputs from research, such as publications in high quality peer-reviewed journals. Possess excellent communication skills, including leading writing of journal articles and presenting results internally and externally. Desirable Criteria Familiarity with GROMACS, HOOMD, LAMMPS. About our Team The School of Engineering & Physical Sciences has a strong international research reputation and close connection 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: the Institute of Chemical Sciences, the Institute of Photonics & Quantum Sciences, the Institute of Mechanical, Process & Energy Engineering, the Institute of Sensors, Signals & Systems and the Institute of Biological Chemistry, BioPhysics & BioEngineering. In REF2021 Physics scored top in the UK for world-leading research outputs, whilst in Engineering our joint submission with the University of Edinburgh was ranked 1st in Scotland and 3rd in the UK for quality and breadth of research based upon the standard Research Power formula as used by the Times Higher Education. We deliver teaching across six programmes: Chemistry; Physics; Electrical, Electronic & Computer Engineering; Chemical & Process Engineering; Mechanical Engineering and Brewing & Distilling, and will soon add Aerospace Engineering to our undergraduate programme portfolio. 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. The University offers a highly distinctive range of degree programmes in the specialist areas of science, engineering, design, business and languages. With a history dating back to 1821, Heriot-Watt University has established a reputation for world-class teaching and practical, leading-edge research, which has made it one of the top UK universities for business and industry. We connect with industry at every level and develop programmes to match their needs – so employers get work-ready industry-fit graduates. Heriot-Watt is also Scotland's most international university, boasting the largest international student cohort. We have an established set of values that help us to nurture innovation and leadership, and show our commitment to continuous improvement and development in all our activities. For full details on our University please view our Careers at Heriot-Watt http://www.hw.ac.uk/about/careers-at-heriot-watt.htm How to Apply Please submit via the Heriot-Watt on-line recruitment system (1) Cover letter describing their interest and suitability for the post; (2) Full CV. Applications must be submitted by midnight on Tuesday 8th October 2024. For more information and to discuss the project in detail, please contact p.cummingshw.ac.uk or c.mccabehw.ac.uk. To apply please submit a supporting statement and CV at the link provided. At Heriot Watt we are passionate about our values and look to them to connect our people globally and to help us collaborate and celebrate our success through working together. Our research programmes can deliver real world impact which is achieved through the diversity of our international community and the recognition of creative talent that connects our global team. Our flourishing community will give you the freedom to challenge and to bring your enterprising mind and to help our partners with solutions that can be applied now and in the future. Join us and Heriot Watt will provide you with a platform to thrive and work in a way that also helps you live your life in balance with well-being and inclusiveness at the heart of our global community. Heriot-Watt University is committed to securing equality of opportunity in employment and to the creation of an environment in which individuals are selected, trained, promoted, appraised and otherwise treated on the sole basis of their relevant merits and abilities. Equality and diversity are all about maximising potential and creating a culture of inclusion for all. Heriot-Watt University values diversity across our university community and welcomes applications from all sectors of society, particularly from underrepresented groups. For more information, please see our website https://www.hw.ac.uk/uk/services/equality-diversity.htm and also our award-winning work in Disability Inclusive Science Careers https://disc.hw.ac.uk/ We welcome and will consider flexible working patterns e.g. part-time working and job share options.