Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations

Martin Häubl; Martin Nausner; Norbert Müller; Wolfgang Schöfberger

doi:10.1016/j.ica.2008.05.030

Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations

Martin Häubl, Martin Nausner, Norbert Müller, Wolfgang Schöfberger

Research output: Contribution to journal › Article › peer-review

Abstract

Stepwise conformational transition of disodium adenosine 50-triphosphate (Na2ATP) crystals as a function of relative humidity (r.H.), was examined by means of high resolution 23Na, 31P solid state NMR spectroscopy and quantum mechanics calculations. 23Na-MQMAS solid state NMR spectra of hydrated disodium salts of adenosine 5,50-triphosphate were measured to characterize the individual sodium sites. Quadrupolar coupling constants (CQ), and the asymmetry parameters of the electric field gradient tensors (eta) of sodium-23 determined by quantum mechanical calculations (GAUSSIAN03) using larger clusters than in previous studies were compared to the experimental 23Na-MQMAS spectra.

Original language	English
Pages (from-to)	1071-1077
Number of pages	7
Journal	Inorganica Chimica Acta
Volume	362
Issue number	4
DOIs	https://doi.org/10.1016/j.ica.2008.05.030
Publication status	Published - 02 Mar 2009

Fields of science

104021 Structural chemistry
105113 Crystallography
103009 Solid state physics

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10.1016/j.ica.2008.05.030

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title = "Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations",

abstract = "Stepwise conformational transition of disodium adenosine 50-triphosphate (Na2ATP) crystals as a function of relative humidity (r.H.), was examined by means of high resolution 23Na, 31P solid state NMR spectroscopy and quantum mechanics calculations. 23Na-MQMAS solid state NMR spectra of hydrated disodium salts of adenosine 5,50-triphosphate were measured to characterize the individual sodium sites. Quadrupolar coupling constants (CQ), and the asymmetry parameters of the electric field gradient tensors (eta) of sodium-23 determined by quantum mechanical calculations (GAUSSIAN03) using larger clusters than in previous studies were compared to the experimental 23Na-MQMAS spectra.",

author = "Martin H{\"a}ubl and Martin Nausner and Norbert M{\"u}ller and Wolfgang Sch{\"o}fberger",

year = "2009",

month = mar,

day = "2",

doi = "10.1016/j.ica.2008.05.030",

language = "English",

volume = "362",

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journal = "Inorganica Chimica Acta",

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T1 - Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations

AU - Häubl, Martin

AU - Nausner, Martin

AU - Müller, Norbert

AU - Schöfberger, Wolfgang

PY - 2009/3/2

Y1 - 2009/3/2

N2 - Stepwise conformational transition of disodium adenosine 50-triphosphate (Na2ATP) crystals as a function of relative humidity (r.H.), was examined by means of high resolution 23Na, 31P solid state NMR spectroscopy and quantum mechanics calculations. 23Na-MQMAS solid state NMR spectra of hydrated disodium salts of adenosine 5,50-triphosphate were measured to characterize the individual sodium sites. Quadrupolar coupling constants (CQ), and the asymmetry parameters of the electric field gradient tensors (eta) of sodium-23 determined by quantum mechanical calculations (GAUSSIAN03) using larger clusters than in previous studies were compared to the experimental 23Na-MQMAS spectra.

AB - Stepwise conformational transition of disodium adenosine 50-triphosphate (Na2ATP) crystals as a function of relative humidity (r.H.), was examined by means of high resolution 23Na, 31P solid state NMR spectroscopy and quantum mechanics calculations. 23Na-MQMAS solid state NMR spectra of hydrated disodium salts of adenosine 5,50-triphosphate were measured to characterize the individual sodium sites. Quadrupolar coupling constants (CQ), and the asymmetry parameters of the electric field gradient tensors (eta) of sodium-23 determined by quantum mechanical calculations (GAUSSIAN03) using larger clusters than in previous studies were compared to the experimental 23Na-MQMAS spectra.

UR - https://www.scopus.com/pages/publications/59649109417

U2 - 10.1016/j.ica.2008.05.030

DO - 10.1016/j.ica.2008.05.030

M3 - Article

SN - 0020-1693

VL - 362

SP - 1071

EP - 1077

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

IS - 4

ER -

Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations

Abstract

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Solid state and Liquid NMR of biomolecular Metalcomplexes

Cite this

Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations

Abstract

Fields of science

Access to Document

Other files and links

Projects

Solid state and Liquid NMR of biomolecular Metalcomplexes

Cite this