NMR analysis of molecular flexibility in solution (NAMFIS): a new method for the study of complex distributions of rapidly exchanging conformations. Application to a 13 residue peptide with an 8 residue loop

A new methodology, called NAMFIS (NMR analysis of molecular flexibility in solution), is described for the analysis of flexible molecules in solution. Once a complete set of conformations is generated and is able to encompass all the possible states of the molecule that are not a priori incompatible with the available experimental NMR evidence, NAMFIS allows for the examination of the Occurrence and relevance of arbitrary elements of secondary structure, even when extensive conformational averaging defies a detailed experimental characterization. The analysis is based on the available experimental NMR data.