Binding energy differences structures

In Table 2 we present the binding energies and structures for the linear water dimers obtained with the different water models and the different water model combinations. 

Before leaving nuclear structure properties, I should like to recall the observation, first made by Gerstenkorn, of the relation between RIS and relative binding energy differences per nucleon, E. 

Figure Bl.25.4. C Is XPS spectrum of a polymer, illustrating that the C Is binding energy is influenced by the chemical enviromnent of the carbon. The spectrum clearly shows four different kinds of carbon, which corresponds well with the structure of the polymer (courtesy of M W G M Verhoeven, Eindhoven).

More detailed aspects of protein function can be obtained also by force-field based approaches. Whereas protein function requires protein dynamics, no experimental technique can observe it directly on an atomic scale, and motions have to be simulated by molecular dynamics (MD) simulations. Also free energy differences (e.g. between binding energies of different protein ligands) can be characterised by MD simulations. Molecular mechanics or molecular dynamics based approaches are also necessary for homology modelling and for structure refinement in X-ray crystallography and NMR structure determination. 

---