Molecular simulation of Biomolecules

Professor Jamshed Anwar, University of Lancaster
A greater understanding of the structure, stability, and interaction of biomolecules and their assemblies is essential to understanding normal physiology and pathology. For example, when normal processes fail and result in disease. The project is investigating the structure and assembly of biomolecules using molecular simulations. Specific investigations include: 1) Phase stability and transport properties of lipid membranes: The interest here is in how molecules permeate biological membranes such as the skin and how this transport could be modulated, for example, enhanced for transdermal drug delivery. 2) Structure and function of tight junction proteins. Tight junctions occur in epithelial cells that line tissue surfaces and serve as gaskets to prevent materials from permeating between the cells (paracellular route) and are thought to play a critical role in many disease states. 3) Protein aggregation. Investigations include aggregation of the β-amyloid protein with the view to identifying inhibitors and protein aggregation in formulated biopharmaceuticals.

Density Functional Theory Calculations for the Study of Materials by NMR Spectroscopy

Dr John Griffin, University of Lancaster
Solid-state nuclear magnetic resonance (NMR) measures radio frequency signals emitted by atomic nuclei in a magnetic field which contain information about their local chemical environment. This experimental technique, therefore, enables us to build up detailed atomic-level pictures of the structures of materials, which can be used to answer questions across many areas of chemistry, physics and materials science. However, the link between NMR data and the precise atomic environment is not straightforward and until recently, NMR data were interpreted largely on the basis of chemical intuition and well-known trends. However, over the last few years, computational codes have been developed which can calculate NMR parameters for a given model structure. This has revolutionised the field of solid-state NMR spectroscopy and means that there is now a direct link between the experimental data and the atomic-level structure. I will use the N8 HPC to carry out these calculations for materials used in solar cells, batteries and graphene devices in order to help us to understand how they work and how to improve them.

Spin Fluctuations in High Entropy Alloys

Dr Colin Freeman, University of Sheffield
High-entropy alloys are alloys with multiple (greater than 3) metallic elements with simple crystal structures. These alloys exhibit exotic structural (high fracture toughness at cryogenic temperatures) and functional (superior magnetocaloric material, superconductivity, etc) properties due to inherent disorder in the alloys. This investigation aims to study the influence of magnetism of individual elements in the stabilisation of disordered solid solutions.

Ion Permeation in Graphene Oxide Membranes

Dr Paola Carbone, University of Manchester
Despite being completely impermeable to gases and some organic liquids, the intercalated layers of graphene oxide (GO) can be wetted by water. Regions of oxygen-containing groups are believed to play a crucial role as spacers separating individual layers and generating a porous material that allows fast water transport over the graphene surface. Experiments have shown that the permeation rate of a given ion is dependent on the ion’s bulk properties (such as size and hydration free energy) and can be controlled by adjusting the pore width. This project aims to advance our understanding of this process by means of molecular simulation.

Large-Eddy Simulation of Combustion of Renewable Fuels

Professor Xi Jiang, Newcastle University
Gaseous renewable bioenergy sources, in the form of biogas and bio-syngas from biomass gasification, are facing a major issue in their utilisation because of the variable fuel properties and variable combustion performance. The vast change in CH4 concentration of biogas leads to strong fuel variability effects. For the cleaner bio-syngas, which is the gasification product of biomass, the issue of fuel variability is equally important. With variable fuel mixtures, there are concerns over the combustion efficiency/stability as well as the pollutant emissions. To deal with this challenge, a good understanding of the underlying physical and chemical processes of the combustion of biogas and bio-syngas is required. Based on fundamental research using HPC resources, this project is intended to obtain a thorough understanding on the important issue of fuel variability through modelling/simulation studies. The research has academic, environmental, social, as well as potential economic impacts.

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