Method for analyzing 2D transferred noesy spectra of molecules undergoing multistate conformational exchange

A method of using a modelling computer to determine two-dimensional nuclear- or rotating frame-Overhauser effect spectroscopy intensities for a first compound and second compound system having flexible active sites, wherein the system has at least two conformational states, the method comprising:

• (a) inputting data into a modeling computer, wherein the data relates to coordinates for each molecule on the first compound and the second compound, kinetic data, correlation times, and concentrations of first compound and the second compound;
• (b) creating a K matrix file containing a kinetic matrix of the kinetic data;
• (c) creating an R matrix file containing an R matrix derived from the correlation times and the coordinates;
• (d) creating a D matrix file containing a D matrix that is the sum of the K matrix and the R matrix;
• (e) modifying the D matrix file by symmetrizing the D matrix with a symmetrizing matrix S.sub.N, followed by diagonalization, wherein S.sub.N is as follows:
• ##STR4## wherein N is the number of conformational states for the first compound and the second compound, with FC and SC representing first compound and the second compound states, respectively;
• and
• (f) determining the Overhauser effect spectroscopy intensities from the symmetrized D matrix.

An apparatus for determining two-dimensional nuclear- or rotating frame-Overhauser effect spectroscopy intensities for a first compound and second compound system having flexible active sites, wherein the first and second compound system has at least two conformational states, the apparatus comprising:

• (a) a computer;
• (b) a data entry system for inputting data into the computer, wherein the data relates to coordinates for each molecule on the first and second compound and the enzyme, kinetic data, correlation times, and concentrations of the first compound and the second compound;
• (b) a matrix creation system for creating a K matrix file containing a kinetic matrix of the kinetic data, and for creating an R matrix file containing an R matrix derived from the correlation times and the coordinates, and for creating a D matrix file containing a D matrix that is the sum of the K matrix and the R matrix;
• (c) matrix modification system for modifying the D matrix file by symmetrizing the D matrix with a symmetrizing matrix S.sub.N, followed by diagonalization, wherein S.sub.N is as follows:
• ##STR5## wherein N is the number of conformational states for the first compound and the second compound, with FC and SC representing first compound and the second compound states, respectively;
• and
• (d) a calculation system for determining the Overhauser effect spectroscopy intensities from the symmetrized D matrix.