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


With aid of computer modeling, 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.



My current research targets the following areas:

Upon dehydration, the N- and C-termini of adsorbed amino acids co-align, allowing the formation of a peptidic bond. The newly formed di-peptide remains tethered via C-terminus only. The bond formation leads to the loss of the charge, facilitating introduction of a new amino acid. The N-terminal of amino acid is then able to form a bond with the C-terminal of di-peptide, thus triggering further peptide growth.
Proposed mechanism for LDH-supported peptide bond formation, from Erastova et al, NatureComm
  • Origins of Life.
    The origins of life have been the subject of much research, but fundamental questions still remain unanswered. My work is focused on the surface-supported the abiogenetic formation of proto – biomolecules in early Earth and extraterrestrial conditions.


  • Enhanced Oil Recovery.
    EOR has become commonplace in order to maximise oil field production. My work elucidates the mechanisms behind this process with series of clay – oil simulations.

Organic molecules in the hydrated pore of clay mineral kaolinite, from Underwood et al JPCC


  • Modification of Layered Minerals for Desired Functionality.
    Examples showing alignment of solvent molecules on the surface of the LDH
    Alignment of organic solvent molecules on the surface of LDH, from Erastova et al, RSC Adv

    Layered materials are used in a wealth of technological applications, as catalyst and supports, adsorbents, polymer additives. Many of these applications require high surfaces, that can be obtained via post-production treatment with a range of organic solvents. We collaborate with the group of Prof Dermot O’Hare in Oxford, the developers of the method, to elucidate the mechanism behind this treatment.


  • Mixed Metal Oxides.
    UntitledMMO is a wide range of materials, often used catalysts and adsorbents. MMO are produced by time and temperature controlled calcification from LDHs, and therefore are low-order materials containing transition metals. I study their electronic structures, the effects of doping and their surface properties.


  • Crystallisation in Fuels.
    Wax formation in petroleum impacts the ease of its transportation and use. There are numerous wax crystal inhibitors on the market, but their mode of their action is still poorly understood. Multi-scale computer simulations allow elucidating mechanisms of wax formation and inhibition, guiding further development of cold flow additives.
    <<due to industrial interest this work is embargoed>>


  • Mixing and Separation in Polymers.
    Many of our daily products relly on polymeric systems. For instance, the shelf life of products containing adhesives is determined by rates of their component mixing and separation. These often are slow processes not tractable by atomistic, or even corse grained MD, requiring usage of enhanced sampling techniques and additional methods.


  • Co-crystallisation of Drug Molecules and Inorganic Excipients.
    Inorganic layered materials are widely used for retention, protection and modified drug delivery. These materials are often derived or inspired by naturally occurring ones, such as silicate clays or hydrotalcites. Although pharmaceutical industries have made strides to detail mechanism behind drug-substrate interactions, a full structural understanding is still poor and difficult to obtain through traditional experiment. In this context, computational modelling and screening techniques are of great to describe adsorption, mobility, discharge and protection of drug molecules by host materials.


  • Pollutant Remediation.
    The rise of densely populated environments brings new challenges to our society, one of many is the management and disposal of increasingly diverse pollutants. In my work, I identify and optimise natural materials capable of adsorbing small organic pollutants.


  • Software development.
    My work bridges many research areas. In order to port the knowledge accumulated in other disciplines, novel software is needed. I implement my methodologies into software, allowing me to perform ad hoc analyses for each system.

    Assemble!  is a tool aimed at generating atomistic polymeric mixtures ready for simulation in Gromacs. More info….