Neutron scattering and molecular dynamics simulation: a conjugate approach to investigate the dynamics of electron transfer proteins

The neutron scattering technique is a relevant tool for studying the dynamical properties of electron transfer proteins. Macromolecular motions ranging in wide temporal and spatial windows can be investigated by separately analysing elastic, inelastic and quasielastic incoherent neutron scattering. The dynamical behaviour of the solvent surrounding a macromolecule can also be analysed. Neutron scattering is particularly rewarding when used in combination with molecular dynamics simulations. From the simulated atomic trajectories, physical quantities directly related to the neutron scattering technique can be calculated and compared with the corresponding experimental data. This article briefly introduces both the neutron scattering and molecular dynamics simulation methods applied to proteins, and reviews the biophysical studies of some electron transfer proteins. Both experimental and molecular dynamics results for these proteins and the surrounding solvent are also discussed in connection with their electron transfer properties. Possible developments are briefly outlined.