Modulated structures, mean field model

CG terms are calibrated on Potential of Mean Forces. These quantities can be extracted either from statistical distributions from the PDB data bank, or from atomistic MD simulations of model systems. Currently, the UNRES force field provides two sets of parameters. The first is calibrated over both structural and folding thermodynamics of G-related albumin-binding module (PDB code IGAB), a triple a-helix bundle. The second set of parameters is calibrated over folding data for tryptophan cage and tryptophan zipper 2 (PDB codes 1L2Y, ILEl), small protein constructs displaying both cx-helical and extended structural elements. 

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