Publication date: Available online 22 April 2016 Source:Progress in Nuclear Magnetic Resonance Spectroscopy
Author(s): Cláudio F. Tormena
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 the populations of conformers in solution. Quantum mechanical calculations are used to address the interactions responsible for conformer stability. The conformational analysis of a large number of small molecules is described, using coupling constant measurements in different solvents and at low temperature, as well as recent applications of through-space and through-hydrogen bond coupling constants JFH as tools for the conformational analysis of fluorinated molecules. Besides NMR parameters, stereoelectronic interactions such as conjugative, hyperconjugative, steric and intramolecular hydrogen bond interactions involved in conformational preferences are discussed. Graphical abstract
[NMR paper] Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations.
Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations.
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Phys Chem Chem Phys. 2015 Oct 9;
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Abstract
We report a new multidimensional magic angle spinning...
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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...
[Question from NMRWiki Q&A forum] software for 1D-2D spectra assignment for small molecules
software for 1D-2D spectra assignment for small molecules
Please advice good software for 1D and 2D spectra assignment and structure elucidation,for small organic molecules.I'm really tired of doing these assignments on printed-out spectra with color pencils.
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[NMR paper] NMR structure determination of proteins supplemented by quantum chemical calculations
NMR structure determination of proteins supplemented by quantum chemical calculations: detailed structure of the Ca2+ sites in the EGF34 fragment of protein S.
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J Biomol NMR. 2005 Feb;31(2):97-114
Authors: Hsiao YW, Drakenberg T, Ryde U
We present and test two methods to use quantum chemical calculations to improve standard protein structure refinement by molecular...
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11-24-2010 11:14 PM
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Biophys Chem. 1999 Mar 29;77(2-3):111-21
Authors: Baguet E, Hennebert N
Triple-quantum filtering NMR sequences were used to study the multiexponential relaxation behaviour of H2 17O in the presence of hen egg white lysozyme. By this means, the fraction and the...
Conformational Analysis of Small Molecules: NMR and Quantum Mechanics Calculations
Linear Mode
