Biologists and computer scientists have joined forces to create new algorithms that allow supercomputers to model molecular activity on an unprecedented scale.

The technique could enable medical researchers to better predict the impact of drugs on cells "in silico", i.e. before any experiments on cells or animals. The researchers, led by a team at the University of California, San Diego, used a recent mathematical discovery to accelerate hugely the speed at which supercomputers can process the data needed to simulate electrostatic atomic interactions. This means that the number of atoms that can be modelled simultaneously has increased from around 10,000 to 1.2 million, allowing researchers to simulate biological activity at the level of molecules, not atoms. Electrostatic models show how charges on individual atoms interact to produce electric fields throughout a molecule. This can determine the motion and stability of molecules and help biologists, for example, understand protein behaviour and the effectiveness of drugs.