Quantification and Neutralization of the Interfacial Electrostatic Potential and Visualization of the Dispersion Interaction in Visualization of the Interfacial Electrostatic Complementarity

• Published in: The journal of physical chemistry. B 2022-10, Vol.126 (42), p.8415-8426
• Main Authors: Ozono, Hiroki, Mimoto, Kento, Ishikawa, Takeshi
• Format: Article
• Language: English
• Subjects: B: Biophysical and Biochemical Systems and Processes; Models, Molecular; Proteins - chemistry; Reproducibility of Results; Static Electricity
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/acs.jpcb.2c05033

Visualization of the interfacial electrostatic complementarity (VIINEC) is a quantum chemistry-based method to examine protein–protein interactions (PPI). In VIINEC, the electrostatic complementarity between proteins at the interface is visually and quantitatively evaluated using the partial electrostatic potential (pESP), which is defined based on the fragment molecular orbital method. In this work, new quantification and neutralization methods of the pESP were proposed together with a method to visualize the dispersion interaction. The reliability and efficiency of these methods were evaluated using 17 models of the complex. It was found that the quantification of the electrostatic complementarity with the pESP using the new neutralization method has a high correlation with the interaction energy, supporting the reliability of VIINEC. As an illustrative example, the PPI between a major histocompatibility complex class I molecule and a T-cell receptor was examined, which demonstrated the value of VIINEC in chemical and biological research.