Iterative structural coarse-graining

When working with iterative structural coarse-graining techniques, we limit ourselves to potentials and distribution functions that depend only on a single coordinate like radial distribution functions (RDFs), bond distance, bond angle, or dihedral angle distributions. These distribution functions are convenient for describing the structure of polymers, and they enable the use of the to reproduce the structure. As this procedure is iterative,... 

Figure 4 Scheme of the iterative procedure used in structural coarse-graining based on... 

Fig. 10 Integrative modelling of large macromolecular complexes. An Initial large set of experimental data is translated into spatial restraints. A coarse-grained model representing the stoichiometric composition of the protein complex is used to minimise a scoring function representative of all the restraints. Optimised structures are validated against scoring result and cluster analysis. The procedure is iterated until one single solution is found.

The Iterative Boltzmann Method (IBM) was developed to circumvent the problems encountered with the simplex technique. " It is designed to optimize coarse-graining parameters against the structure of an atomistic simulation, and it lifts the limitation of needing analytical potentials. 

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