Computing at different levels of approximation: examples in molecular biology

As the power of computing grows, we can solve ever more complex biological problems. Still, the size of systems and the number of particles impose limitations. The paper considers how different levels of approximation can be useful in overcoming these limits. It presents an application example of each of these levels of approximation, examples which are particularly relevant in industrial product development: the use of amphiphilic molecules as surfactants, the adsorption of organic molecules on substrates, and the catalytic reaction of enzymes. It discusses the combination of atomic-scale and macroscale simulation.