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Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distances
Abstract
We present a method, CamShift, for the rapid and accurate prediction of NMR chemical shifts from protein structures. The calculations performed by CamShift are based on an approximate expression of the chemical shifts in terms of polynomial functions of interatomic distances. Since these functions are very fast to compute and readily differentiable, the CamShift approach can be utilized in standard protein structure calculation protocols.
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Citations
Cited by
Constructing ensembles for intrinsically disordered proteins
Fisher, C. K., & Stultz, C. M. (2011) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2011.04.001 · Cited by 275
Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
Granata, D., Camilloni, C., Vendruscolo, M., & Laio, A. (2013) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1218350110 · Cited by 143
Self-citationAlphaFold prediction of structural ensembles of disordered proteins
Brotzakis, Z. F., Zhang, S., Murtada, M. H., & Vendruscolo, M. (2025) · Nature Communications · doi:10.1038/s41467-025-56572-9 · Cited by 99
Self-citationFree-energy landscape of protein oligomerization from atomistic simulations
Barducci, A., Bonomi, M., Prakash, M. K., & Parrinello, M. (2013) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1320077110 · Cited by 87
Lindorff-Larsen, K., & Kragelund, B. B. (2021) · Journal of Molecular Biology · doi:10.1016/j.jmb.2021.167196 · Cited by 85
Metadata
- Authors
- Kohlhoff, K. J., Robustelli, P., Cavalli, A., Salvatella, X., & Vendruscolo, M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-09-09
- Volume
- 131
- Issue
- 39
- Pages
- 13894-13895
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2008850469
- Cited by
- 262
- References
- 0
- FWCI
- 6.90
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kohlhoff, K. J., Robustelli, P., Cavalli, A., Salvatella, X., & Vendruscolo, M. (2009). Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distances. Journal of the American Chemical Society. https://doi.org/10.1021/ja903772t
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