Determination of Structural Ensembles from NMR Data: Conformational Sampling and Probability Assessment
Nikolai B. Ulyanov, Anwer Mujeeb, Alessandro Donati, Patrick Furrer, He Liu, Shauna Farr-Jones, David E. Konerding, Uli Schmitz, Thomas Leroy James · ACS symposium series · 1997
A method called PARSE (Probability Assessment via Relaxation rates of a Structural Ensemble) is described for determination of ensembles of structures from NMR data. The problem is approached in two separate steps: (1) generation of a pool of potential conformers, and (2) determination of the conformers' probabilities which best account for the experimental data. The probabilities are calculated by a global constrained optimization of a quadratic objective function measuring the agreement between observed NMR parameters and those calculated for the ensemble. The performance of the method is tested on synthetic data sets simulated for various structural ensembles of the complementary dinucleotide d(CA)·d(TG).