Tag: Density Functional Theory (
Using a computer to fight malaria: Finding new artemisinin-based combination therapies
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
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 […]