Scheme: University Research Fellowship
Organisation: University of Southampton
Dates: Oct 2004-Sep 2012
Summary: Simulations based on the theory of quantum mechanics from “first principles” can describe with remarkable accuracy at the atomic level properties and processes of matter. However their applicability has been restricted to problems with no more than a few hundred atoms because the required computational effort rises sharply (as the third power) with the number of atoms. To overcome this obstacle, I have developed with my collaborators at Imperial College London and Cambridge a new, state-of-the-art approach for quantum calculations with linear-scaling computational cost which is called ONETEP. This new method opens the door for achieving better understanding in myriads of important problems collectively referred to as nanoscience, where the accurate description of the interactions between thousands of atoms is critical. I have selected to focus my ONETEP simulations on a number of key areas likely to lead to direct benefits to society. These include studying the “breast cancer susceptibility protein” and the RAD51 protein whose complex plays a key role in the repair of DNA breaks. With our work we have started to elucidate some of the experiments of our collaborators in Cambridge which will help develop molecules that inhibit the formation of the complex which can lead to novel therapies potentially useful towards several types of cancer. Other collaborators include researchers in pharmaceutical companies with whom we are simulating the activity and selectivity of potential new drugs which bind to protein “targets” they identify. Furthermore, we are beginning to investigate chemical reactions on metallic nanoparticles which have the potential to improve automotive catalysts. Finally, I am developing theory for the calculation of new experimental observables. These developments are incorporated into ONETEP and hence become available to academic and industrial researchers worldwide who can use them to tackle other challenging problems in nanoscience.