Patent Document ID: 8498823
Application ID: 13120064
Patent Status: 1

Claim One:
1. A method for analyzing structural conformations by identifying dominant conformers of a target effector molecule, the method comprising: a. providing a target effector molecule having an artificial elongated sequence comprising one or more variable kinks; b. obtaining residual anisotropic interaction and spin relaxation data from said target effector molecule having said elongated structure using nuclear magnetic resonance spectroscopy, X-ray crystallography or both; c. creating a plurality of atomic-resolution dynamical ensembles reflecting motional trajectories of said target effector molecule by constructing computational models of said target effector molecule using one or more computer modeling programs; d. selecting a plurality of dynamical sub-ensembles using a computational simulation algorithm to generate a plurality of conformers that satisfy said residual anisotropic interactions and spin relaxation data obtained in step b; e. identifying a plurality of dominant conformers from said dynamical ensembles; and f. selecting and outputting said dominant conformers and motional trajectories of said target effector molecule.