Computational Study of Cytolytic Peptides: Monomeric-Oligomeric Structures and Ligand Interactions

摘要: Abstract : We have mostly followed our initial plan described in the Statement of Work to investigate membrane disrupting peptide dynamics and interactions. In first year research, we focused on two systems (Protegrin-1, Defensin). The major progresses been made PG-1 interactions, defensin oligomerization also has preceded well. important scientific finding during research period is elucidation thinning mechanism. observed that local lipid bilayers mediated by enhanced bilayer containing POPG, consistent with experimental results selective targeting. conformational Protegrin-1, especially highly charged - hairpin turn region are found be responsible for disturbing membrane. Even though eventual disruption requires Protegrin-1 oligomer, simulations clearly show step monomeric effects. effects should relate pore/channel formation thus further defects caused oligomer. These reveal time how a -hairpin conformation (rather than conventional -helical structure) can disrupt structure. 15.