Abstract
The combination of molecular dynamics simulation and neutron scattering techniques has
emerged as a highly synergistic approach to elucidate the atomistic details of the structure,
dynamics and functions of biological systems. Simulation models can be tested by calculating
neutron scattering structure factors and comparing the results directly with experiments. If the
scattering profiles agree the simulations can be used to provide a detailed decomposition and
interpretation of the experiments, and if not, the models can be rationally adjusted. Comparison
with neutron experiment can be made at the level of the scattering functions or, less directly, of
structural and dynamical quantities derived from them. Here, we examine the combination of
simulation and experiment in the interpretation of SANS and inelastic scattering experiments on
the structure and dynamics of proteins and other biopolymers.
