Cell interaction -- Simulation methods, Molecules -- Models, Connexins, Cell membranes, Gap junctions (Cell biology)
Intercellular communication is vital for quick adjustments and maintenance for cell function and development. Gap junctions are membranes channel proteins that enable this direct communication between adjacent cells throughout the body. The compatibility of connexins (Cx), which make up a gap junction, determines whether a gap junction can form. Though many studies show which connexins are compatible, the molecular basis is not known (Bai & Wang, 2014). Through computational modeling, we identify the residues that energetically contribute most favorably at the docking interface of homotypic and heterotypic combinations of Cx43, Cx46, and Cx50 gap junctions. However, due to instability of the Cx43 homology model, calculations were only completed for gap junctions Cx46, Cx50 and Cx46-Cx50. The difference in energy profile of each respective model suggest a possible explanation for Cx46’s docking promiscuity.
Lee, Linda D., "Deciphering the Rules of Cell-to-Cell Coupling by Molecular Modeling and Simulation" (2018). REU Final Reports. 5.