ArticleJournal of the American Chemical Society2016
Geometric Approximation: A New Computational Approach To Characterize Protein Dynamics from NMR Adiabatic Relaxation Dispersion Experiments.
Article in Journal of the American Chemical Society, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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19 citing papers in PubMed.
- Altering MRI rotating frame relaxations by changing the truncation level of Hyperbolic Secant pulse.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2026Article
- RJournal of magnetic resonance (San Diego, Calif. : 1997) · 2026Article
- NMR methods for investigating functionally relevant biomolecular dynamics.Magnetic resonance letters · 2025Review
- On the geometric phase effects on time evolution of the density matrix during modulated radiofrequency pulses.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2025Article
- Complete solution for rotating frame relaxation functions during adiabatic pulses.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2025Article
- Article
- The Landau-Zener-Stückelberg-Majorana transition in the TJournal of magnetic resonance (San Diego, Calif. : 1997) · 2023Article
- On the geometric phases during radio frequency pulses with sine and cosine amplitude and frequency modulation.AIP advances · 2023Article
- Towards autonomous analysis of chemical exchange saturation transfer experiments using deep neural networks.Journal of biomolecular NMR · 2022Article
- Inherent conformational plasticity in dsRBDs enables interaction with topologically distinct RNAs.Biophysical journal · 2022Article
- The Role of Conformational Dynamics in the Recognition and Regulation of Ubiquitination.Molecules (Basel, Switzerland) · 2020Review
- Achieving pure spin effects by artifact suppression in methyl adiabatic relaxation experiments.Journal of biomolecular NMR · 2020Article
- Protein Dynamics revealed by NMR Relaxation Methods.Emerging topics in life sciences · 2020Article
- Relaxing with liquids and solids - A perspective on biomolecular dynamics.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2019Review
- Probing the Broad Time Scale and Heterogeneous Conformational Dynamics in the Catalytic Core of the Arf-GAP ASAP1 via Methyl Adiabatic Relaxation Dispersion.Journal of the American Chemical Society · 2019Article
- Chemical Exchange.Methods in enzymology · 2019Article
- Conformational Dynamics and Allostery in E2:E3 Interactions Drive Ubiquitination: gp78 and Ube2g2.Structure (London, England : 1993) · 2017Article
- Application of geometric approximation to the CPMG experiment: Two- and three-site exchange.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2017Article
- General expressions for RJournal of magnetic resonance (San Diego, Calif. : 1997) · 2017Article
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Abstract
A new computational strategy is reported that provides a fast approximation of numerical solutions of differential equations in general. The method is demonstrated with the analysis of NMR adiabatic relaxation dispersion experiments to reveal biomolecular dynamics. When an analytical solution to the theoretical equations describing a physical process is not available, the new approach can significantly accelerate the computational speed of the conventional numerical integration up to 10(5) times. NMR adiabatic relaxation dispersion experiments enhanced with optimized proton-decoupled pulse sequences, although extremely powerful, have previously been refractory to quantitative analysis. Both simulations and experimental validation demonstrate detectable "slow" (microsecond to millisecond) conformational exchange rates from 10(2) to 10(5) s(-1). This greatly expanded time-scale range enables the characterization of a wide array of conformational fluctuations for individual residues, which correlate with biomolecular function and were previously inaccessible. Moreover, the new computational method can be potentially generalized for analysis of new types of relaxation dispersion experiments to characterize the various dynamics of biomolecular systems.
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