Use and development of molecular modelling techniques for the study of minerals, materials and interactions at their interfaces


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Amino acids and Peptides Intercalated by LDH
Amino Acids and Peptides Intercalated by LDH, from Erastova et al, NatureComm

With the aid of computer modelling, we provide molecular-level insights for systems ranging from polymers to minerals. Our focus is on the dynamics within the minerals and solids, state transitions, and the interfacial phenomenon.

The applications of my research are numerous, such as abiogenetic origins of life, enhanced oil recovery, crystal formation and growth prevention, modifications of layered materials for desired functionality, soil and water pollution and remediation,  separation of polymeric matrices, and always a pinch of software development




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Dr Valentina Erastova – Chancellor’s Fellow 

More information and contact details – here




Laura Muckersie – BSc student (2019 – 2020)
Laura is in her final year of BSc in Chemistry. Laura’s BSc project focuses on using molecular dynamics simulations to study adsorption mechanisms of a range of ions on silicate clays.


Alex Tsioutsios – BSc student (2019 – 2020)Alex
Alex is from Greece, and on his 4th year of Medicinal and Biological Chemistry degree. After graduating he would like to continue with chemistry research in either industry or academia. For his project, Alex is using molecular modelling to screen interactions in natural and synthetic layered minerals.

Visiting the Group

Our group is a host for HPC-EuropaPan-European Research Infrastructure on High-Performance Computing. If you are interested in a collaboration, please get in touch with Valentina about EPCC visit through the Transnational Access Program.

Joining the Group

Unfortunately, we do not have any openings at the moment. But, if you are interested in joining the group, as a PostDoc, PhD, Masters or an Intern, please see here.

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Scientist Next Door

Our project Scientist Next Door ( is there to build communities and enhance interactions between school children and academics!

The COVID-19 lockdowns are implemented in over 160 countries (March 2020), and so nearly 90% of the world’s student population is affected. This impact is not is on children’s education, as well as socialisation, removing valuable learning through activities.

While it is a difficult situation, we see it gives us a unique opportunity to reach out to communities we never did before – our neighbours! We hope through this project to share our passion and help bring up this new generation of fantastic scientists!

During the lockdown, we will hold group video calls with families and discuss thing we find interesting, share ideas and resources.

We have called this project Scientist Next Door, as we think after the lockdown is over, it would be great to meet in person your neighbouring scientists!

You can learn more about scientists participating in this project here. And if you are a scientist and would like to join us, contact Valentina.

And for now, stay home, stay safe, look after yourselves and loved ones and join the forum and the upcoming video calls.

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talk to your Scientist Next Door

As a small community of scientist from the Universities of Edinburgh and Durham, we started project. Our aim is to share our passion for science with children that are now bound to be homeschooled through the COVID-19 lockdown. We believe this time can become a life-changing opportunity and help bring up a new generation of fantastic scientists! During … Continue reading talk to your Scientist Next Door