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, I provide molecular-level insights for systems ranging from polymers to minerals. I focus on studying the dynamics within the materials, state transitions, as well as their properties and interfaces.

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 software development.




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We are based at the School of Chemistry of the University of Edinburgh

and member of UK Centre for Astrobiology

and Centre for Science at Extreme Conditions





Dr Valentina Erastova – Chancellor’s Fellow

More information and contact details – here



LauraLaura 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 modeling to screen interactions in natural and synthetic layered minerals.

Joining the Group:

PhD positions available:

More information on Masters, PhD and PostDoctoral Opportunities here

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.

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Astrobiology through a Computer

When we think of chemistry, we often imagine a laboratory bench full of test tubes and a scientist in a white coat. But as we accumulate knowledge through such experiments, we start to formulate them into theories and hypothesis. Testing such hypotheses allows us to refine our theories, ultimately gaining predictive power. Additionally, computational chemistry … Continue reading Astrobiology through a Computer

PhD “Molecular Modeling for Design of Biochar Materials”

PhD studentship through E4 DOCTORAL TRAINING PARTNERSHIP The project brings molecular modeling into biochar research, providing atomistic details to the key properties of biochar, and through this enabling the informed design and optimization of biochar for desirable functionality. Full project description here Supervisors Valentina Erastova and Ondrej Masek, UK Biochar Research Centre Start: September 2020 … Continue reading PhD “Molecular Modeling for Design of Biochar Materials”