Visualization of the Interfacial Electrostatic Complementarity: A Method for Analysis of Protein-Protein Interaction Based on Quantum Chemical Calculations.

In this study, we report a method for analyzing the protein-protein interaction based on quantum chemical calculations, which we refer to as "Visualization of the interfacial electrostatic complementarity (VIINEC)." This method visually provides the electrostatic complementarity at the protein-protein interface; in addition, the ratio of the attractive interaction is calculated. Illustrative calculations revealed that VIINEC could successfully quantify the electronic induced fit owing complex formation, which was responsible for 5%-10% of the total electrostatic complementarity. Furthermore, the contribution of each amino acid to the electrostatic complementarity was evaluated, providing useful information for various applications, including rational antibody designs. Interestingly, a part of the mechanism causing the specificity of the protein-protein bindings was also demonstrated using VIINEC. This is an important achievement of this study because the specificity of the biomolecular interactions is essential for biological functions.