Computational Modelling Group

First Principles Simulation of Glycine Adsorption to Amorphous Silica

Chris-Kriton Skylaris (Investigator), Benjamin Lowe

Understanding the molecular interactions between silica and biomolecules is an important in the fields of Bionanotechnology, Biomimetic Material Science and Prebiotic Chemistry. DFT calculations were performed based on a literature study to better understand the interaction between silica and glycine.

Investigation into the Interfacial Physics of Field Effect Biosensors

Nicolas Green, Chris-Kriton Skylaris (Investigators), Benjamin Lowe

This interdisciplinary research aims to improve understanding of Field Effect Transistor Biosensors (Bio-FETs) and to work towards a multiscale model which can be used to better understand and predict device response.

The hydrogen abstraction phase of the CYP-cyclohexene reaction, using large-scale DFT

Chris-Kriton Skylaris (Investigator), Chris Pittock, Karl Wilkinson

Studying the hydrogen-abstraction reaction between cyclohexene and the active site of cytochrome P450. This starts a series of reactions that eventually oxidise the small molecule to become either an epoxide or an alcohol.

Understanding the finer detail of this reaction can assist towards a model that will predict the breakdown of drugs in the human body.