Ph.D. student Keon Reid has been using molecular dynamics simulation to understand the behavior of the anti-cancer/anti-microbial peptide SVS-1 in collaboration with members of the Dyer group. A manuscript describing Keon’s simulations and experiments by Dr. Caitlin Davis on this peptide has recently been accepted for publication:
K. A. Reid, C. M. Davis, R. B. Dyer, and J. T. Kindt, “Binding, folding, and insertion of a beta-hairpin peptide at a lipid bilayer surface: Influence of electrostatics and lipid tail packing.” Biochim. Biophys Acta – Biomembranes link
Simulation snapshots showing “flip and dip” mechanism for SVS-1 to move from an on-top position to a partially inserted state in a POPG/POPC mixed lipid bilayer under applied surface tension.