Patent Document ID: 20110172981
Application ID: 13120064
Patent Flag: 0

Claim One:
1. A method for analyzing the structural conformations of a target effector molecule 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 comprising Molecular Dynamics, Monte Carlo, CHARMM, FELIX, QUANTA, or GrowMol; d. selecting a plurality of said dynamical 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.