The goal of our research is to use computer-simulation to address the driving forces behind the current experiments on amphiphilic beta-peptide (where the amide-based backbone has two carbon atoms in addition to the peptide bond) that is being performed in Nano Science and Engineering Center in the UW Madison (UW-NSEC) . The experiments on which we are currently interested in are the sequence- dependent self-assembly and surface-properties of some beta-peptides. .The experiments deal with certain beta-peptide sequence to study the self-assembly and the interesting observations are that the self-assembly strongly depends on the sequence. The crucial interplay of hydrophobic and hydrophilic residues dictates a certain sequnce having 'global amphiphilicity' to form a Liquid Crystalline phase . Besides experiments in bulk phase, there has been some study on the orientation of the beta-peptides on the solid surface. The observation is that global amphiphilicity is also required for an ordered self-assembled monolayer. We are collaborating with several experimental community in UW-NSEC( Nano Science and Engeineering Center) with main purpose of understanding the driving force of these sequence dependent behaviour. In this respect,The atomistic simulation is prohibitive considering the length-scale of the materials that is being studied experimentally. So, To tackle the time-scale and length-scale of the self-assembly process, a coarse-grained approach is being used in our group. To this extent we are working on developing a very simple model(shown below) which effectively mimic the amphiphilic character. Using this model we are looking forward to qualitatively explaining the sequence-dependent ordering of self-assembled monlayers of beta-peptide on surface as well as the sequence-dependent aggregation in solution phase.


