Density Functional Theory ( Archives

The role of water dynamics in age-related bone weakening

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Dr Valerie Welborn uses the density functional theory to understand how water molecules interact and bind to bone, and how the physiological environment may have an effect

The interaction of water with biological tissues plays crucial roles in maintaining cells and keeping complex organisms alive and healthy. Dysfunctions in biological processes involving water can lead to pathologies or death. For instance, age-related dehydration in bones leads to bone weakening with more frequent fractures, although the origin of this process is still poorly understood. Using powerful computational techniques, […]

Using a computer to fight malaria: Finding new artemisinin-based combination therapies

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Sporozoite forms of the Plasmodium parasite infect red blood cells.

Malaria still claims the lives of hundreds of thousands of people a year and the World Health Organisation identifies half the world’s population at risk from the disease. Even more worryingly, an increasing number of malaria strains are showing signs of drug resistance to existing treatments. One approach that still seems to be effective is the use of artemisinin-based combination […]

Quantum molecular modelling for efficient chemical synthesis

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Computer Aided Design informs the world around us, but it has taken a long time to have a significant impact on the chemical synthesis industry. Professor Martín Jaraíz at the University of Valladolid in Spain has proposed a novel approach to using a quantum mechanical tool called Density Functional Theory (DFT) in combination with microkinetic modelling to more accurately predict […]