Related Experiment Video
Updated: Jul 15, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its
Thenmalarchelvi Rathinavelan1, Wonpil Im
1Department of Molecular Biosciences and Center for Bioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, USA.
Abstract:
Residual dipolar coupling (RDC) provides valuable information about the orientation of each internuclear vector in a macromolecule with respect to the static magnetic field. However, structure determination utilizing RDC still remains challenging without additional restraints such as NOE. In this context, a novel approach has been developed to efficiently extract structural information from RDC by successive application of singular value decomposition (SVD) method in the course of NMR structure determination. Force contribution from the alignment tensor is rigorously formulated in the context of SVD, and assessments have been made to verify its numerical accuracy. The efficacy of this approach is illustrated by showing that RDC restraints alone can restore a distorted beta-hairpin to native-like structure using the replica-exchange molecular dynamics simulations.
Related Concept Videos
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
2D NMR: Overview of Homonuclear Correlation Techniques
COSY90 is the standard two-dimensional (2D) COSY experiment that...
NMR Spectrometers: Resolution and Error Correction
Double Resonance Techniques: Overview
Spin decoupling is usually achieved by...
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule
Two-Dimensional (2D) NMR: Overview
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse.

