pipath: An optimized algorithm for generating α-helical structures from PISEMA data

An optimized algorithm for finding structures and assignments of solid-state NMR PISEMA data obtained from α-helical membrane proteins is presented. The description of this algorithm, pipath, is followed by an analysis of its performance on simulated PISEMA data derived from synthetic and experimental structures. pipath transforms the assignment problem into a path-finding problem for a directed graph, and then uses techniques of graph theory to efficiently find candidate assignments from a very large set of possibilities.