A Multi Technique Maximum Entropy approach to the determination of the orientation and conformation of flexible molecules in solution

We present a maximum entropy method that allows the simultaneous analysis of different types of experimental data in order to obtain conformational information on flexible molecules in solution. We consider various NMR observables (dipolar, quadrupolar, J-couplings, nuclear Overhauser enhancements), and dielectric and neutron scattering techniques, and we express them using a common formalism in terms of orientational-conformational order parameters. We then show how these observables can be inverted in structural information allowing for continuous or discrete internal degrees of freedom and for any available prior information. We demonstrate the potentialities of the method on simulated (HNMR)-H-1, (HNMR)-H-2 and dielectric data for some terminally halogenated alkyl chains and show the improvement in conformational analysis obtained by simultaneously analyzing different and complementary data sets. (C) 1998 American Institute of Physics