Proteins and membranes: born to be together. A computational view
A computational approach to the analysis of structural and dynamical properties of all components of model membranes - membrane proteins, lipids, water and ions - has been developed. It is established that local changes in the membrane environment play an important role in the binding of membrane-active peptides and peripherical membrane proteins, causing specific clustering of lipids and initiating the formation of defects in the membrane. It is shown for the first time that lipids make a significant contribution to the free energy of spontaneous dimerization of membrane proteins. The detailed balance of various energy contributions strongly depends on the composition of the membrane and the amino acid sequence of the protein. The assumption is made that the process of association of transmembrane alpha-helices in lipid bilayers has a predominantly entropic character.