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).

N. B., U., A., M., Donati, A., P., F., H., L., S., F.J., et al. (1997). Determination of structural ensembles from NMR data: Conformational sampling and probability assessment. In Molecular Modeling of Nucleic Acids (pp. 181-194). American Chemical Society:1155 Sixteenth Street Northwest:Washington, DC 20036:(800)227-5558, EMAIL: service@acs.org, INTERNET: http://www.pubs.acs.org, Fax: (614)447-3671.

Determination of structural ensembles from NMR data: Conformational sampling and probability assessment

DONATI, ALESSANDRO;
1997

Abstract

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).
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N. B., U., A., M., Donati, A., P., F., H., L., S., F.J., et al. (1997). Determination of structural ensembles from NMR data: Conformational sampling and probability assessment. In Molecular Modeling of Nucleic Acids (pp. 181-194). American Chemical Society:1155 Sixteenth Street Northwest:Washington, DC 20036:(800)227-5558, EMAIL: service@acs.org, INTERNET: http://www.pubs.acs.org, Fax: (614)447-3671.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11365/38280
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