Patent ID: 7047171

Claim:
A method for characterizing the three-dimensional structure of a large molecule comprising the steps of: (a) mixing a small molecule with a large molecule so that the small molecule binds non-covalently to the large molecule to form a large molecule-small molecule complex; (b) performing electrospray ionization mass spectrometry to obtain the spectrum of the large molecule-small molecule complex; (c) repeating steps (a)–(b) with additional different small molecules; and (d) utilizing the spectra obtained in steps (a)–(c) to characterize the three-dimensional structure of the large molecule, wherein the three-dimensional structure characterization of step (d) is carried out by feedback modeling according to the following steps: (e) providing data processing means; (f) providing data storage means; (g) digitizing raw experimental data acquired according to steps (a)–(c); (h) storing the digitized data in said data storage means; (i) initializing and running a selected computer program on said data processing means for simulating the experiment performed in steps (a)–(c); (j) comparing simulation data obtained from step (i) with the digitized data from the experiment performed in step (g); (k) if the comparing step (j) produces a result outside a predetermined parameter, establishing a feedback loop and initiating an iterative subroutine whereby the computer simulation adjusts itself, in an incremental way, to fit the simulation to the experimental value, compares the result to the experiment after each computational step and feeds the experimental data back into the input loop of the computation until the result of the comparison of step (i) is within the predetermined parameter.