Hydrogen bonding is a crucial feature of biomolecules, but its characterization in glycans dissolved in aqueous solutions is challenging due to rapid hydrogen exchange between hydroxyl groups and H(2)O. In principle, the scalar (J) coupling constant can reveal the relative orientation of the atoms in the molecule. In contrast to J-coupling through H-bonds reported in proteins and nucleic acids, research on J-coupling through H-bonds in glycans dissolved in water is lacking. Here, we use sucrose...
[NMR paper] Combined NMR and UV-Vis Spectroscopic Studies of Models for the Hydrogen Bond System in the Active Site of Photoactive Yellow Protein: H-Bond Cooperativity and Medium Effects
Combined NMR and UV-Vis Spectroscopic Studies of Models for the Hydrogen Bond System in the Active Site of Photoactive Yellow Protein: H-Bond Cooperativity and Medium Effects
Intramolecular hydrogen bonds in aprotic media were studied by combined (simultaneous) NMR and UV-vis spectroscopy. The species under investigation were anionic and featured single or coupled H-bonds between, for example, carboxylic groups and phenolic oxygen atoms (COO···H···OC)^(-), among phenolic oxygen atoms (CO···H···OC)^(-), and hydrogen bond chains between a carboxylic group and two phenolic oxygen atoms...
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[NMR paper] Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach.
Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.rsc.org-images-entities-char_z_RSClogo.gif Related Articles Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach.
Phys Chem Chem Phys. 2018 May 23;20(20):14003-14012
Authors: Nguyen QNN, Schwochert J, Tantillo DJ, Lokey RS
Abstract
...
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06-01-2018 12:44 PM
[NMR paper] Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.
Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.
Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.
J Phys Chem B. 2018 Mar 02;:
Authors: Kraus J, Gupta R, Lu M, Yehl JB, Case DA, Gronenborn AM, Akke M, Polenova T
Abstract
Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of...
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03-03-2018 12:01 PM
Conformational Analysis of Small Molecules: NMR and Quantum Mechanics Calculations
Conformational Analysis of Small Molecules: NMR and Quantum Mechanics Calculations
Publication date: Available online 22 April 2016
Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br>
Author(s): Cláudio F. Tormena</br>
This review deals with conformational analysis in small organic molecules, and describes the stereoelectronic interactions responsible for conformational stability. Conformational analysis is usually performed using NMR spectroscopy through measurement of coupling constants at room or low temperature in different solvents to determine...
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04-22-2016 08:45 PM
[NMR paper] Residence Times of Molecular Complexes in Solution from NMR Data of Intermolecular Hydrogen-bond Scalar Coupling.
Residence Times of Molecular Complexes in Solution from NMR Data of Intermolecular Hydrogen-bond Scalar Coupling.
Related Articles Residence Times of Molecular Complexes in Solution from NMR Data of Intermolecular Hydrogen-bond Scalar Coupling.
J Phys Chem Lett. 2016 Feb 16;
Authors: Zandarashvili L, Esadze A, Kemme CA, Chattopadhyay A, Nguyen D, Iwahara J
Abstract
The residence times of molecular complexes in solution are important for understanding biomolecular functions and drug actions. Here we show that NMR data of...
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02-18-2016 08:10 PM
[NMR paper] Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme.
Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme.
Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme.
J Chem Phys. 2014 Nov 14;141(18):185101
Authors: Kanematsu Y, Tachikawa M
Abstract
Multicomponent quantum mechanical (MC_QM) calculation has been extended with ONIOM (our...
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11-17-2014 12:48 PM
Improved accuracy in measuring one-bond and two-bond 15N,13Cα coupling constants in proteins by double-inphase/antiphase (DIPAP) spectroscopy
Improved accuracy in measuring one-bond and two-bond 15N,13Cα coupling constants in proteins by double-inphase/antiphase (DIPAP) spectroscopy
Abstract An extension to HN(CO-α/β-N,Cα-J)-TROSY (Permi and Annila in J Biomol NMR 16:221â??227, 2000) is proposed that permits the simultaneous determination of the four coupling constants 1 J Nâ?²(i)Cα(i), 2 J HN(i)Cα(i), 2 J Cα(iâ??1)Nâ?²(i), and 3 J Cα(iâ??1)HN(i) in 15N,13C-labeled proteins. Contrasting the original scheme, in which two separate subspectra exhibit the 2 J CαNâ?² coupling as inphase and antiphase splitting (IPAP), we...
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[NMR paper] A 1H NMR study of structurally relevant inter-segmental hydrogen bond in cytochrome c
A 1H NMR study of structurally relevant inter-segmental hydrogen bond in cytochrome c.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles A 1H NMR study of structurally relevant inter-segmental hydrogen bond in cytochrome c.
Biochim Biophys Acta. 1997 Dec 5;1343(2):193-202
Authors: Yamamoto Y
NMR signal arising from His 26 N(epsilon)H proton in horse and tuna ferrocytochromes c has been assigned. This His residue is highly conserved in most mitochondrial cytochromes c and...
Revealing elusive conformations of sucrose from hydrogen bond J-coupling in H(2)O: A combined NMR and quantum mechanics study
Linear Mode
