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Conformational analysis of diribosylribitol phosphate by NMR spectroscopy and molecular dynamics
Author(s) -
Maestre M.,
Pérez C. S.
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(200002)38:2<123::aid-mrc586>3.0.co;2-l
Subject(s) - chemistry , glycosidic bond , nuclear magnetic resonance spectroscopy , two dimensional nuclear magnetic resonance spectroscopy , nuclear overhauser effect , carbon 13 nmr satellite , molecular dynamics , transverse relaxation optimized spectroscopy , nmr spectra database , nuclear magnetic resonance spectroscopy of nucleic acids , proton nmr , spectroscopy , fluorine 19 nmr , carbon 13 nmr , phosphate , crystallography , stereochemistry , computational chemistry , spectral line , organic chemistry , enzyme , physics , quantum mechanics , astronomy
The conformation of diribosylribitol phosphate was studied by means of NMR spectroscopy and molecular dynamics (MD). Starting from 3 J ( 1 H, 1 H), 3 J ( 31 P, 1 H) and 3 J ( 31 P, 13 C) couplings, measured from 1 H NMR, 13 C NMR and COSY spectra, the conformations of the ribose residues and the phosphate linkage were determined. The measurement of nuclear Overhauser enhancements (NOE) from NOESY and NOEDIFF experiments allowed the determination of constraints around the glycosidic bonds. The results of the simulation by MD (GROMOS) in water at 300 K during 2 ns agree in general with those obtained by NMR and suggest a high degree of conformational freedom. Copyright © 2000 John Wiley & Sons, Ltd.