Figure 7.

From local to global. From quantum mechanics to coarse-grained simulation, computational methods yield continuous descriptions of the structural features occurring over a wide range of dimensions. Local properties include (1) the description of the monosaccharide low energy conformation characterized by the ring puckers; (2) the potential energy surface computed as a function of the values of the glycosidic torsion angles displaying the occurrence of the low energy conformers and the conformational pathways between them; (3) the interactions of the GAGs chains with ions and water molecules, and the occurrence of the several low energy helical structures of the GAG chain; and (4) the monitoring of fluctuations in lengths and volumes in disordered states and characterization of the radius of gyration and persistence lengths.