IRIS

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 [10.1021/bk-1998-0682.ch011].

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

DONATI, ALESSANDRO;
1997-01-01

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).
1997
9780841235410
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 [10.1021/bk-1998-0682.ch011].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/38280
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo