School of Chemistry Publishes Open Educational Resources for Computational Chemistry

The School of Chemistry is committed to delivering high-quality, innovative education in chemistry. As part of this effort, the School is pleased to announce the publication of our Computational Chemistry Techniques course materials in the Journal of Open-Source Education (JOSE).

Computational Chemistry Open Source JOSE paper Valentina Erastova

The published materials were developed by a team of School of Chemistry PhD students led by Senior Lecturer, Dr Valentina Erastova to introduce postgraduate taught masters students to the practical aspects of molecular dynamics simulations. The course focuses on equipping students with the practical skills necessary to carry out molecular modelling studies, setting up and performing simulations, using command-line interfaces and high-performance computing (HPC) resources, and operating computational chemistry packages used in research. The University of Edinburgh’s world-leading HPC facilities, managed by Research Services, provide students with access to cutting-edge computing power, enabling them to run complex simulations and analyse large datasets.

This course was developed in collaboration with the University of Edinburgh's Research Computing team, part of Research Services, which manages the Edinburgh Computer and Data Facility. The School of Chemistry is very grateful for their support and expertise in providing our students with access to cutting-edge computing resources.

The School of Chemistry are leaders in the open access field, having previously shared its educational materials, for example the Data-Driven Chemistry course materials, which teach second-year undergraduate students Python and data skills, are also available in JOSE. These materials have been widely adopted and the School is keen that they be adapted by other institutions, demonstrating the impact of open educational resources on chemistry education.

The newly published computational chemistry materials in JOSE are designed to be relevant to real-world applications, with a focus on simulating systems that are of interest to our students' degree programs, such as protein-ligand systems, clay-organic interfaces, and materials chemistry. School of Chemistry student feedback showed they found the course engaging, recognising the importance of the skills being taught for their future employability and careers. Students went on to further use these skills in their research projects and careers.

The course is delivered using virtual machines, which provide students with access to our University's HPC facilities, including the Edinburgh Compute and Data Facility. This allows students to run complex simulations and analyse large datasets, giving them hands-on experience with industry-standard tools and techniques.

Dr Valentina Erastova, who led the development of the course materials, said:

We're thrilled to share our Computational Chemistry Techniques course materials with the wider chemistry community. By making our materials openly available, we hope to contribute to the advancement of chemistry education and provide a valuable resource for educators and students alike

Commenting further on the course, Dr Valentina Erastova said;

The teaching materials are written in HTML, making them portable and cross-browser-compatible. For this course, we also included a dyslexia-friendly font option which was highly appreciated by the students, making the screen-word-heavy material accessible. To ensure our materials are of benefit to the broader educational community, we made them available on GitHub under an open license

Mike Wallis, Research Services Support Lead, said:

We are delighted to be able to support projects of this nature, providing leading-edge tools to help students gain real world experience in producing quality research. We hope to collaborate with Dr. Erastova on similar projects in future.

The School of Chemistry is very happy to share our materials with the community, but there are unique benefits of studying at the University of Edinburgh. Our students have access to world-leading facilities, including our HPC resources, and are taught by academics who are at the forefront of their fields. Our courses are designed to meet the demands of industry and employment, and our students graduate with the skills and knowledge required to succeed in their chosen careers.

The School actively invite educators and students to explore our materials and adapt them for their own teaching and learning needs.

Further information:

The published paper can be accessed on JOSE

The course materials are available on GitHub

More information on our Postgraduate Taught Masters in Chemistry degrees:

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