scholarly journals Correction: Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations

2017 ◽  
Vol 19 (31) ◽  
pp. 21210-21210
Author(s):  
Piotr Paluch ◽  
Tomasz Pawlak ◽  
Agata Jeziorna ◽  
Julien Trébosc ◽  
Guangjin Hou ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Chem Phys ◽  
Mas Nmr ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Molecular Motions ◽  
Fast Mas ◽  
2D And 3D ◽  
Phys Chem Chem Phys

Correction for ‘Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations’ by Piotr Paluch et al., Phys. Chem. Chem. Phys., 2015, 17, 28789–28801.

scholarly journals Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations

2015 ◽  
Vol 17 (43) ◽  
pp. 28789-28801 ◽  
Author(s):  
Piotr Paluch ◽  
Tomasz Pawlak ◽  
Agata Jeziorna ◽  
Julien Trébosc ◽  
Guangjin Hou ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Mas Nmr ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Molecular Motions ◽  
Fast Mas ◽  
2D And 3D

We report a new NMR methodology, which provides detailed probe of molecular motions occurring on timescales of nano- to microseconds, in sidechains of proteins.

scholarly journals Inside Cover: The Solid Solution Sr 1− x Ba x Ga 2 : Substitutional Disorder and Chemical Bonding Visited by NMR Spectroscopy and Quantum Mechanical Calculations (Chem. Eur. J. 40/2015)

2015 ◽  
Vol 21 (40) ◽  
pp. 13826-13826
Author(s):  
Oliver Pecher ◽  
Bernhard Mausolf ◽  
Kevin Lamberts ◽  
Dirk Oligschläger ◽  
Carina Niewieszol (née Merkens) ◽  
...  
Keyword(s):  
Solid Solution ◽  
Nmr Spectroscopy ◽  
Chemical Bonding ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Facile structural elucidation of imidazoles and oxazoles based on NMR spectroscopy and quantum mechanical calculations

Tetrahedron ◽  
2010 ◽  
Vol 66 (7) ◽  
pp. 1465-1471 ◽  
Author(s):  
Michal Weitman ◽  
Lena Lerman ◽  
Shmuel Cohen ◽  
Abraham Nudelman ◽  
Dan T. Major ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Structural Elucidation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

The acidity of β-phosphoglucomutase monofluoromethylenephosphonate ligands probed by NMR spectroscopy and quantum mechanical methods

2016 ◽  
Vol 94 (11) ◽  
pp. 902-908 ◽  
Author(s):  
Stephanie M. Forget ◽  
Eric A.C. Bushnell ◽  
Russell J. Boyd ◽  
David L. Jakeman
Keyword(s):  
Nmr Spectroscopy ◽  
Transition State ◽  
Quantum Mechanical ◽  
Phosphoryl Transfer ◽  
Quantum Mechanical Calculations ◽  
Transition State Analogues ◽  
Mechanical Methods ◽  
Insight Into ◽  
Computational Quantum

We recently described the binding of 1-β-phosphonomethylene-1-deoxy-d-glucopyranose, (S)-1-β-phosphonofluoromethylene-1-deoxy-D-glucopyranose (βG1CFSP), and (R)-1-β-phosphonofluoromethylene-1-deoxy-d-glucopyranose (βG1CFRP) to the enzyme β-phosphoglucomutase as transition state analogues of phosphoryl transfer through formation of stable MgF3− and AlF4− complexes (Proc. Natl. Acad. Sci. U.S.A. 2014, 111, 12384). Herein, we describe in detail the five-fold difference in acidity (pKa2) for the (S)- and (R)-configured diastereomeric fluorophosphonates through a series of NMR spectroscopy experiments. The differences in acidity were corroborated using computational quantum mechanical calculations to determine structures of lowest energy conformers and provide insight into why the (S) isomer is substantially more acidic.

scholarly journals Correction: Flexible lipid nanomaterials studied by NMR spectroscopy

2021 ◽  
Vol 23 (34) ◽  
pp. 19083-19083
Author(s):  
K. J. Mallikarjunaiah ◽  
Jacob J. Kinnun ◽  
Horia I. Petrache ◽  
Michael F. Brown
Keyword(s):  
Nmr Spectroscopy ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Flexible lipid nanomaterials studied by NMR spectroscopy’ by K. J. Mallikarjunaiah et al., Phys. Chem. Chem. Phys., 2019, 21, 18422–18457, DOI: 10.1039/C8CP06179C.

The Solid Solution Sr 1− x Ba x Ga 2 : Substitutional Disorder and Chemical Bonding Visited by NMR Spectroscopy and Quantum Mechanical Calculations

2015 ◽  
Vol 21 (40) ◽  
pp. 13971-13982 ◽  
Author(s):  
Oliver Pecher ◽  
Bernhard Mausolf ◽  
Kevin Lamberts ◽  
Dirk Oligschläger ◽  
Carina Niewieszol (née Merkens) ◽  
...  
Keyword(s):  
Solid Solution ◽  
Nmr Spectroscopy ◽  
Chemical Bonding ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

scholarly journals Correction: Achieving high resolution and optimizing sensitivity in spatial frequency encoding NMR spectroscopy: from theory to practice

2016 ◽  
Vol 18 (45) ◽  
pp. 31338-31338
Author(s):  
Bertrand Plainchont ◽  
Daisy Pitoux ◽  
Ghanem Hamdoun ◽  
Jean-Michel Ouvrard ◽  
Denis Merlet ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
High Resolution ◽  
Spatial Frequency ◽  
Chem Phys ◽  
Theory To Practice ◽  
Frequency Encoding ◽  
Phys Chem Chem Phys

Correction for ‘Achieving high resolution and optimizing sensitivity in spatial frequency encoding NMR spectroscopy: from theory to practice’ by Bertrand Plainchont et al., Phys. Chem. Chem. Phys., 2016, 18, 22827–22839.

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