De novo design and experimental characterization of ultrashort self-associating peptides.

ABSTRACT: Self-association is a common phenomenon in biology and one that can have positive and negative impacts, from the construction of the architectural cytoskeleton of cells to the formation of fibrils in amyloid diseases. Understanding the nature and mechanisms of self-association is important for modulating these systems and in creating biologically-inspired materials. Here, we present a two-stage de novo peptide design framework that can generate novel self-associating peptide systems. The first stage uses a simulated multimeric template structure as input into the optimization-based Sequence Selection to generate low potential energy sequences. The second stage is a computational validation procedure that calculates Fold Specificity and/or Approximate Association Affinity (K*association) ba

SUBMITTER: Smadbeck J 

PROVIDER: S-EPMC4091692 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature