ArticlePhysical chemistry chemical physics : PCCP2018
Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM.
Article in Physical chemistry chemical physics : PCCP, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed, 12 citations in OpenAlex.
- Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0].Living journal of computational molecular science · 2025Article
- Solid-State NMR Spectroscopy Investigation of Structural Changes of Mechanically Strained Mouse Tail Tendons.Journal of the American Chemical Society · 2025Article
- IntegratingJournal of the American Chemical Society · 2024Article
- Simultaneous recoupling of chemical shift tensors of two nuclei by R-symmetry sequences.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2023Article
- Ultrafast Magic Angle Spinning Solid-State NMR Spectroscopy: Advances in Methodology and Applications.Chemical reviews · 2023Review
- Using quantum chemistry to estimate chemical shifts in biomolecules.Biophysical chemistry · 2020Review
- Scaled recoupling of chemical shift anisotropies at high magnetic fields under MAS with interspersed C-elements.The Journal of chemical physics · 2020Article
- Atomic-resolution structure of HIV-1 capsid tubes by magic-angle spinning NMR.Nature structural & molecular biology · 2020Article
- Accurate BackboneChemphyschem : a European journal of chemical physics and physical chemistry · 2020Article
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Authors and funding
10 authors at 4 institutions in 3 countries.
Funding
Abstract
Chemical shifts are highly sensitive probes of local conformation and overall structure. Both isotropic shifts and chemical shift tensors are readily accessible from NMR experiments but their quantum mechanical calculations remain challenging. In this work, we report and compare accurately measured and calculated 15NH and 13Cα chemical shift tensors in proteins, using the microcrystalline agglutinin from Oscillatoria agardhii (OAA). Experimental 13Cα and 15NH chemical tensors were obtained by solid-state NMR spectroscopy, employing tailored recoupling sequences, and for their quantum mechanics/molecular mechanics (QM/MM) calculations different sets of functionals were evaluated. We show that 13Cα chemical shift tensors are primarily determined by backbone dihedral angles and dynamics, while 15NH tensors mainly depend on local electrostatic contributions from solvation and hydrogen bonding. In addition, the influence of including crystallographic waters, the molecular mechanics geometry optimization protocol, and the level of theory on the accuracy of the calculated chemical shift tensors is discussed. Specifically, the power of QM/MM calculations in accurately predicting the unusually upfield shifted 1HN G26 and G93 resonances is highlighted. Our integrated approach is expected to benefit structure refinement of proteins and protein assemblies.
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