title: The side chain interaction index as a tool for predicting fast-folding elements and the structure and stability of engineered peptides.
abstract: The side chain interaction index (SCII) is a method of calculating the propensity for short-range interactions among side chains within a peptide sequence. Here, it is shown that the SCII values of secondary structure elements that have been shown to fold early and independently cluster separately from those of structures that fold later and/or are dependent on long-range interactions. In addition, the SCII values of engineered peptides that spontaneously adopt a particular desired fold in solution are significantly different from those of engineered peptides that fail to exhibit a stable conformation. Thus, the SCII, as a measure of local structural stability, constitutes a useful tool in folding prediction and in protein/peptide engineering. A program that allows rapid calculation of SCII values is presented.
authors.affiliation: Department of Pathochemistry, German Cancer Research Center, D-69120, Heidelberg, Germany.
authors.forename: Katja
authors.initials: K
authors.lastname: Gehenn
authors.forename: Julia
authors.initials: J
authors.lastname: Stege
authors.forename: Jennifer
authors.initials: J
authors.lastname: Reed
mesh_terms: D004355:Drug Stability; D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry*; D015202:Protein Engineering; D017510:Protein Folding; D017433:Protein Structure, Secondary; D012984:Software
chemical_list: D010455:Peptides