Fig. 5.

Schematic representation of the interfacial force field (IFF) method applied to a peptide adsorption simulation. The solution and solid surface phases are modeled by force fields that accurately represent their respective intra-phase interactions while interactions between atoms of the solution phase with the solid phase are represented by an interfacial force field parameter set that is tuned to accurately represent peptide adsorption free energy.

Reproduced with permission from Ref. [33]. Copyright 2012 American Chemical Society.