ArticleProteins2015
On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.
Article in Proteins, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
- Intrinsic conformational equilibria position arrestin-2 for activation.Protein science : a publication of the Protein Society · 2026Article
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- On the Stabilizing Effect of Aspartate and Glutamate and Its Counteraction by Common Denaturants.International journal of molecular sciences · 2024Article
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- Ligands selectively tune the local and global motions of neurotensin receptor 1 (NTSCell reports · 2023Article
- The EDA/EDAR/NF-κB pathway in non-syndromic tooth agenesis: A genetic perspective.Frontiers in genetics · 2023Review
- Allostery in the dynamic coactivator domain KIX occurs through minor conformational micro-states.PLoS computational biology · 2022Article
- Electrostatic Interactions between CSTF2 and pre-mRNA Drive Cleavage and Polyadenylation.Biophysical journal · 2022Article
- A Rationalization of the Effect That TMAO, Glycine, and Betaine Exert on the Collapse of Elastin-like Polypeptides.Life (Basel, Switzerland) · 2022Article
- TRACT revisited: an algebraic solution for determining overall rotational correlation times from cross-correlated relaxation rates.Journal of biomolecular NMR · 2021Article
- Pepsin-like aspartic proteases (PAPs) as model systems for combining biomolecular simulation with biophysical experiments.RSC advances · 2021Review
- Dynamics and electrostatics define an allosteric druggable site within the receptor-binding domain of SARS-CoV-2 spike protein.FEBS letters · 2021Article
- Effects of Excipients on the Structure and Dynamics of Filgrastim Monitored by Thermal Unfolding Studies by CD and NMR Spectroscopy.ACS omega · 2020Article
- Physical Chemistry of the Protein Backbone: Enabling the Mechanisms of Intrinsic Protein Disorder.The journal of physical chemistry. B · 2020Review
- Entropy Hotspots for the Binding of Intrinsically Disordered Ligands to a Receptor Domain.Biophysical journal · 2020Article
- Characterization of the dynamics and the conformational entropy in the binding between TAZ1 and CTAD-HIF-1α.Scientific reports · 2019Article
- Article
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Authors and funding
4 authors.
Funding
Abstract
Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O(2) NH ) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O(2) NH < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the conformational entropy than that reported by the side chain methyl axis order parameters, O(2) axis . A calibration curve for backbone entropy vs. O(2) NH is developed, which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O(2) NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, for example, upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O(2) axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements.
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