Highlights at iM2CS

School of Science Institute for
Mathematical Modeling and
Computational Science

  iM2CS home       research     people     seminars     highlights     opportunities for students     funding opportunities  

Analysis of protein-protein interactions by identification and investigation of the interfacial cores

PI: J. Liu (Department of Computer and Information Science, IUPUI)  

Protein-protein interactions are important for biological functions, and aberrant protein-protein interaction events can cause diseases such as cancer and diabetes. However, how proteins recognize each other and form stable complexes is not fully understood. Protein homodimers are association between two identical protein chains and can be considered the simplest form of protein-protein interactions. In this application, we propose to test the hypothesis that the interfacial core which consists of the most buried amino acids, likely serves as the seeding site for strong hydrophobic interactions which has been recognized as the driving forces for protein association. Static properties such as hydrophobicity and dynamic properties such as stability and water-exchange rate can be the key features and prerequisite for stable protein-protein interactions. The outcome of this study will help us understand the principle question of how protein recognizes each other. It can further help identify critical residues that can be selected as targeting site to disrupt or enhance protein-protein interaction in drug discovery. If successfully accomplished, the findings will have significant impact on drug discovery and accelerate drug discovery process.