A constrained maximum entropy method for the interpretation of experimental data: Application to the derivation of single particle orientation-conformation distributions from the partially averaged nuclear spin dipolar couplings of n-alkanes

Catalano, D.; Emsley, J. W.; La Penna, G.; Veracini, C. A.
December 1996
Journal of Chemical Physics;12/15/1996, Vol. 105 Issue 23, p10595
Academic Journal
A new method is described of deriving a distribution, P(x), in a set of variables, x, which is consistent with a set of data, A(x), and which is the least biased modification (maximizes entropy) of a constraining distribution, r(x). The method is demonstrated using nuclear spin dipolar couplings obtained for n-alkanes dissolved in a liquid crystalline solvent. The constraining distributions are obtained from computer simulations of the molecular dynamics. © 1996 American Institute of Physics.


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