Related Experiment Video
Updated: May 28, 2025

Paramagnetic Relaxation Enhancement for Detecting and Characterizing Self-Associations of Intrinsically Disordered Proteins
Published on: September 23, 2021
RPA(D) and HRPA(D): Calculating NMR Spin-Spin Coupling Constants in Free Amino Acid Residues
Christoffer H S Møller1, Stephan P A Sauer1
1Department of Chemistry, University of Copenhagen, Copenhagen, Denmark.
Abstract:
In the pursuit of computational methods which boast both low computational cost and a high degree of accuracy, the SOPPA-derived methods RPA(D) and HRPA(D) are showing great promise. This study aims to further the benchmarking of these two methods in comparison with both the original SOPPA and the CCSD method by calculating NMR spin-spin coupling constants in the backbone structure of free amino acid residues. Based on a small basis set study, the relative performance of the methods was not found to be heavily dependent on the size of the basis set. While HRPA(D) was found to reproduce the SOPPA results to a consistently high degree of accuracy, RPA(D) reproduced the CCSD results for the one-bond coupling constants more accurately than both HRPA(D) and SOPPA.
More Related Videos
14:55Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
08:0915N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
Published on: April 19, 2021
Related Concept Videos
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
NMR Spectroscopy: Spin–Spin Coupling
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
Spin–Spin Coupling: One-Bond Coupling
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
¹H NMR Signal Multiplicity: Splitting Patterns