Journal of the American Chemical Society, Vol.117, No.3, 1027-1033, 1995
NMR Analysis of Molecular Flexibility in Solution - 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.