ArticleJournal of biomolecular NMR2015
Fitting alignment tensor components to experimental RDCs, CSAs and RQCs.
Article in Journal of biomolecular NMR, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Anisotropic NMR as a Crucial Tool for Differentiation of Epimers With High Conformational Flexibility.Angewandte Chemie (International ed. in English) · 2026Article
- Use of Measured Residual Dipolar Couplings to Calculate Residual Dipolar Couplings for a Protein Structure: A Case Study Using Hen Egg-White Lysozyme.Journal of chemical information and modeling · 2025Article
- Molecular Structure Refinement of a ß-Heptapeptide Based on Residual Dipolar Couplings: The Challenge of Extracting Structural Information from Measured RDCs.The journal of physical chemistry. B · 2025Article
- Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints.Chemical science · 2019Article
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2 authors.
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Abstract
Residual dipolar couplings, chemical shift anisotropies and quadrupolar couplings provide information about the orientation of inter-spin vectors and the anisotropic contribution of the local environment to the chemical shifts of nuclei, respectively. Structural interpretation of these observables requires parameterization of their angular dependence in terms of an alignment tensor. We compare and evaluate two algorithms for generating the optimal alignment tensor for a given molecular structure and set of experimental data, namely SVD (Losonczi et al. in J Magn Reson 138(2):334-342, 1999), which scales as [Formula: see text], and the linear least squares algorithm (Press et al. in Numerical recipes in C. The art of scientific computing, 2nd edn. Cambridge University Press, Cambridge, 1997), which scales as [Formula: see text].
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