Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α-L-Rhap-(1→2)-α-L-Rhap-OMe as deduced from 13C NMR spin relaxation

2020 ◽  
Vol 152 (3) ◽  
pp. 035103 ◽  
Author(s):  
Mirco Zerbetto ◽  
Antonino Polimeno ◽  
Göran Widmalm
Keyword(s):  
Spin Relaxation ◽  
13C Nmr ◽  
Torsion Angle ◽  
Bimodal Distribution ◽  
Glycosidic Linkage ◽  
Nmr Spin Relaxation

scholarly journals Differential Dynamics at Glycosidic Linkages of an Oligosaccharide as Revealed by 13C NMR Spin Relaxation and Stochastic Modeling

2018 ◽  
Vol 122 (8) ◽  
pp. 2287-2294 ◽  
Author(s):  
Mirco Zerbetto ◽  
Thibault Angles d’Ortoli ◽  
Antonino Polimeno ◽  
Göran Widmalm
Keyword(s):  
Stochastic Modeling ◽  
Spin Relaxation ◽  
13C Nmr ◽  
Nmr Spin Relaxation

scholarly journals Flexibility at a glycosidic linkage revealed by molecular dynamics, stochastic modeling, and 13C NMR spin relaxation: conformational preferences of α-l-Rhap-α-(1 → 2)-α-l-Rhap-OMe in water and dimethyl sulfoxide solutions

2016 ◽  
Vol 18 (4) ◽  
pp. 3086-3096 ◽  
Author(s):  
Robert Pendrill ◽  
Olof Engström ◽  
Andrea Volpato ◽  
Mirco Zerbetto ◽  
Antonino Polimeno ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Stochastic Modeling ◽  
Spin Relaxation ◽  
13C Nmr ◽  
Nmr Relaxation ◽  
Glycosidic Linkage ◽  
Local Motion ◽  
Flexible Molecule ◽  
Relaxation Parameters ◽  
Conformational Preferences

Coupling between global reorientation and local motion is essential for reproducing NMR relaxation parameters of a flexible molecule.

scholarly journals IDENTIFICATION AND SEQUENCING BY NMR SPECTROSCOPY OF THE CARBOHYDRATE MOIETY IN A SAPONIN FROM Barringtonia asiatica

2010 ◽  
Vol 1 (3) ◽  
pp. 120-124
Author(s):  
Rymond J Rumampuk
Keyword(s):  
Nmr Spectroscopy ◽  
13C Nmr ◽  
Coupling Constants ◽  
Carbohydrate Moiety ◽  
Glycosidic Linkage ◽  
1H And 13C Nmr ◽  
Heteronuclear Correlation ◽  
Vicinal Coupling Constants ◽  
Nmr Signals

A trisaccharide chain in a saponin from the seeds of Barringtonia asiatica has been identified and sequenced as {[b-D-galactopyranosyl(1®3)- b-D-glucopyranosyl(1®2)]-b-D-glucuronopyranosyloxy} using a combination of homonuclear and heteronuclear correlation NMR spectroscopy. The 1H and 13C NMR signals of the sugar residues can be determined and distinguished from one other by use of the HMQC-TOCSY technique. Anomeric configurations were unambiguously assigned from the vicinal coupling constants 3JH-1,H-2 of the anomeric protons. Inter-glycosidic linkage assignments were elucidated using  HMBC.   Keyword: Barringtonia asiatica, carbohydrate, saponin, NMR

Active site dynamics in NADH oxidase from Thermus thermophilus studied by NMR spin relaxation

2011 ◽  
Vol 51 (1-2) ◽  
pp. 71-82 ◽  
Author(s):  
Teresa Miletti ◽  
Patrick J. Farber ◽  
Anthony Mittermaier
Keyword(s):  
Spin Relaxation ◽  
Active Site ◽  
Nadh Oxidase ◽  
Thermus Thermophilus ◽  
Nmr Spin Relaxation

Broadband Dynamics of Ubiquitin by Anionic and Cationic Nanoparticle Assisted NMR Spin Relaxation

2020 ◽  
Vol 133 (1) ◽  
pp. 150-154
Author(s):  
Stacey Wardenfelt ◽  
Xinyao Xiang ◽  
Mouzhe Xie ◽  
Lei Yu ◽  
Lei Bruschweiler‐Li ◽  
...  
Keyword(s):  
Spin Relaxation ◽  
Nmr Spin Relaxation

scholarly journals Effects of Hydrogen Bonding on the Rotational Dynamics of Water-Like Molecules in Liquids: Insights from Molecular Dynamics Simulations

2020 ◽  
Vol 73 (8) ◽  
pp. 734
Author(s):  
W. A. Monika Madhavi ◽  
Samantha Weerasinghe ◽  
Konstantin I. Momot
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Hydrogen Sulfide ◽  
Spin Relaxation ◽  
Rotational Diffusion ◽  
Molecular Geometry ◽  
Md Simulations ◽  
Water Molecules ◽  
Molecular Reorientation ◽  
Nmr Spin Relaxation

Rotational motion of molecules plays an important role in determining NMR spin relaxation properties of liquids. The textbook theory of NMR spin relaxation predominantly uses the assumption that the reorientational dynamics of molecules is described by a continuous time rotational diffusion random walk with a single rotational diffusion coefficient. Previously we and others have shown that reorientation of water molecules on the timescales of picoseconds is not consistent with the Debye rotational-diffusion model. In particular, multiple timescales of molecular reorientation were observed in liquid water. This was attributed to the hydrogen bonding network in water and the consequent presence of collective rearrangements of the molecular network. In order to better understand the origins of the complex reorientational behaviour of water molecules, we carried out molecular dynamics (MD) simulations of a liquid that has a similar molecular geometry to water but does not form hydrogen bonds: hydrogen sulfide. These simulations were carried out at T=208K and p=1 atm (~5K below the boiling point). Ensemble-averaged Legendre polynomial functions of hydrogen sulfide exhibited a Gaussian decay on the sub-picosecond timescale but, unlike water, did not exhibit oscillatory behaviour. We attribute these differences to hydrogen sulfide’s absence of hydrogen bonding.

The eigenmode perspective of NMR spin relaxation in proteins

2013 ◽  
Vol 139 (22) ◽  
pp. 225104 ◽  
Author(s):  
Yury E. Shapiro ◽  
Eva Meirovitch
Keyword(s):  
Spin Relaxation ◽  
Nmr Spin Relaxation
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