A MULTITECHNIQUE MAXIMUM-ENTROPY APPROACH TO THE DETERMINATION OF THEORIENTATION AND CONFORMATION OF FLEXIBLE MOLECULES IN SOLUTION

We present a maximum entropy method that allows the simultaneous analy sis of different types of experimental data in order to obtain conform ational information on flexible molecules in solution. We consider var ious NMR observables (dipolar, quadrupolar, J-couplings, nuclear Overh auser enhancements), and dielectric and neutron scattering techniques, and we express them using a common formalism in terms of orientationa l-conformational order parameters. We then show how these observables can be inverted in structural information allowing for continuous or d iscrete internal degrees of freedom and for any available prior inform ation. We demonstrate the potentialities of the method on simulated (H NMR)-H-1, (HNMR)-H-2 and dielectric data for some terminally halogenat ed alkyl chains and show the improvement in conformational analysis ob tained by simultaneously analyzing different and complementary data se ts. (C) 1998 American Institute of Physics. [S0021-9606(98)50734-9].