Atomic-Level Simulation and Modeling of Biomacromolecules

Abstract

Figure 6.1 The hierarchy of biomolecular simulations. It is necesary to predict reliable properties before starting an experiment. The foundation is quantum mechanics. This allows prediction in advance, but is not practical for time and distance scales of molecular engineering. Thus one must extend from QM to large-scale, cellular-level dynamics by a succession of scales, where at each scale the parameters are determined by averaging over the finer scale.