07 Dec 2020
07 Dec 2020
Extending the applicability of P3D for structure determination of small molecules
- 1German Center for Neurodegenerative Diseases (DZNE), Von-Siebold-Str. 3a, 37075 Göttingen, Germany
- 2Department for NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, 37077 Göttingen, Germany
- 1German Center for Neurodegenerative Diseases (DZNE), Von-Siebold-Str. 3a, 37075 Göttingen, Germany
- 2Department for NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, 37077 Göttingen, Germany
Abstract. The application of anisotropic NMR parameters for the correct structural assignment of small molecules requires the use of partially ordered media. Previously we demonstrated that the use of P3D simulations using PBLG as alignment medium allows the determination of the correct diastereomer from extremely sparse NMR data. Through the analysis of the structural characteristics of small molecules in different alignment media we here show that when steric or electrostatic factors dominate the alignment, P3D-PBLG retains its diastereomer discrimination power. We also demonstrate that P3D simulations can define the different conformations of a flexible small molecule from sparse NMR data.
Alain Ibáñez de Opakua and Markus Zweckstetter
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RC1: 'mr-2020-32: Referee Comment', Anonymous Referee #1, 19 Dec 2020
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AC1: 'Reply on RC1', Markus Zweckstetter, 06 Jan 2021
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AC1: 'Reply on RC1', Markus Zweckstetter, 06 Jan 2021
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RC2: 'Review of "Extending the applicability of P3D for structure determination of small molecules"', Anonymous Referee #2, 21 Dec 2020
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AC2: 'Reply on RC2', Markus Zweckstetter, 06 Jan 2021
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AC2: 'Reply on RC2', Markus Zweckstetter, 06 Jan 2021
Alain Ibáñez de Opakua and Markus Zweckstetter
Alain Ibáñez de Opakua and Markus Zweckstetter
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