Title : Hydrophobicity Versus Dipole Interactions in Self-assembly Processes
Abstract : The delicate balance between hydrophobicity, hydrogen bonding and charge interactions determine the self-assembled structure of many biomolecular systems. In this presentation, a new coarse-grained model to study such delicate balance will be presented. By including polarization effects on a coarse-grained model for proteins and lipid membranes, we were able to achieve significant alpha/beta secondary content , in model proteins, de novo without any added bias. In addition, this model allows us to simulate lipid domain formation, at the molecular level, in mixed bilayers driven by headgroup interactions for the first time. In the first part of the talk, a discussion on how the balance between hydrophobicity and dipole interactions change to drive peptide folding and aggregation in aqueous solution and at interfaces will be presented. In the second part of the talk, a molecular mechanism behind the role of monovalent ion size driving lipid domain formation in mixed zwitterionic-anionic lipid bilayers will also be presented.