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

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

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.

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.

Absolute structural elucidation of natural products-A focus on quantum-mechanical calculations of solid-state CD spectra

Chirality ◽  
2009 ◽  
Vol 21 (1E) ◽  
pp. E181-E201 ◽  
Author(s):  
Gennaro Pescitelli ◽  
Tibor Kurtán ◽  
Ulrich Flörke ◽  
Karsten Krohn
Keyword(s):  
Natural Products ◽  
Solid State ◽  
Structural Elucidation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Cd Spectra

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.

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
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