ArticleNature communications2021
A method for intuitively extracting macromolecular dynamics from structural disorder.
Article in Nature communications, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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18 citing papers in PubMed, 34 citations in OpenAlex.
- Unfreezing structural biology for drug discovery.Nature chemical biology · 2026Review
- Probing the modulation of enzyme kinetics by multi-temperature, time-resolved serial crystallography.Nature communications · 2025Article
- Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0].Living journal of computational molecular science · 2025Article
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- Uncovering Protein Ensembles: Automated Multiconformer Model Building for X-ray Crystallography and Cryo-EM.bioRxiv : the preprint server for biology · 2024Article
- Using graphlet degree vectors to predict atomic displacement parameters in protein structures.Acta crystallographica. Section D, Structural biology · 2023Article
- Synergism between x-ray crystallography and NMR residual dipolar couplings in characterizing protein dynamics.Structural dynamics (Melville, N.Y.) · 2023Article
- Torsion angles to map and visualize the conformational space of a protein.Protein science : a publication of the Protein Society · 2023Article
- Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.Methods in enzymology · 2023Article
- The impact of AlphaFold2 on experimental structure solution.Faraday discussions · 2022Article
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- Crystal structure of potato 14-3-3 protein St14f revealed the importance of helix I in StFDL1 recognition.Scientific reports · 2022Article
- B-factor accuracy in protein crystal structures.Acta crystallographica. Section D, Structural biology · 2022Article
- The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (MbioRxiv : the preprint server for biology · 2021Article
- Improving sampling of crystallographic disorder in ensemble refinement.Acta crystallographica. Section D, Structural biology · 2021Article
- A method for intuitively extracting macromolecular dynamics from structural disorder.Nature communications · 2021Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Macromolecular dynamics manifest as disorder in structure determination, which is subsequently accounted for by displacement parameters (also called temperature factors, or B-factors) or alternate conformations. Though B-factors contain detailed information about structural dynamics, they are the total of multiple sources of disorder, making them difficult to interpret and thus little-used in structural analysis. We report here an analytical approach for decomposing molecular disorder into a parsimonious hierarchical series of contributions, providing an intuitive basis for quantitative structural-dynamics analysis. We demonstrate the decomposition of disorder on example SARS-CoV-2 and STEAP4 structures, from both crystallographic and cryo-electron microscopy data, and reveal how understanding of the macromolecular disorder leads to deeper understanding of molecular motions and flexibility, and suggests hypotheses for molecular mechanisms.
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