The goal of this proposal is to develop new algorithms and software for the analysis of the interatomic distance information which is available from experimental studies of the solution conformations of molecules, particularly biologically active molecules and macromolecules. The first method to be developed is a more efficient algorithm for """"""""tetrangle inequality bound smoothing"""""""". This method is useful in testing experimentally derived sets of lower and upper bounds on the interatomic distances for geometric consistency and redundancy, in revealing hidden consequences of the experimental data, and in obtaining good starting structures for the numerical refinements involved in the calculation of conformation. The second method is a novel approach to performing these refinements, in which the starting conformation is optimized versus an """"""""error function"""""""" which measures deviations of the conformation from the experimental measurements. The result is a complete molecular model which is consistent with all the data, which can then be subjected to conventional methods of conformational analysis. Finally, the above developments will be incorporated into the applicant's """"""""DISGEO"""""""" program for computing such molecular models. The new program will be implemented on a supercomputer, and tested on a variety of practical problems.
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