Structure Determination from Single-Molecule X-ray Scattering Images Using Stochastic Gradient Ascent
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| Název: | Structure Determination from Single-Molecule X-ray Scattering Images Using Stochastic Gradient Ascent |
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| Autoři: | Steffen Schultze, D. Russell Luke, Helmut Grubmüller |
| Přispěvatelé: | Schultze, Steffen, Luke, D. Russell, Grubmüller, Helmut |
| Zdroj: | Journal of Chemical Theory and Computation. 21:8227-8234 |
| Publication Status: | Preprint |
| Informace o vydavateli: | American Chemical Society (ACS), 2025. |
| Rok vydání: | 2025 |
| Témata: | Biological Physics (physics.bio-ph), FOS: Physical sciences, Physics - Biological Physics, Computational Physics (physics.comp-ph), Physics - Computational Physics |
| Popis: | Scattering experiments using ultrashort X-ray free electron laser (XFEL) pulses have opened a new path for structure determination of a wide variety of specimens, including nano-crystals and entire viruses, approaching atomistic spatial and femtoseconds time resolution. However, random and unknown sample orientations as well as low signal to noise ratios have so far prevented a successful application to smaller specimens like single biomolecules. We here present resolution-annealed stochastic gradient ascent (RASTA), a new approach for direct atomistic electron density determination, which utilizes our recently developed rigorous Bayesian treatment of single-particle X-ray scattering. We demonstrate electron density determination at 2Å resolution of various small proteins from synthetic scattering images with as low as 15 photons per image. 24 pages, 6 figures |
| Druh dokumentu: | Article |
| Jazyk: | English |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.5c00748 |
| DOI: | 10.48550/arxiv.2505.05109 |
| Přístupová URL adresa: | http://arxiv.org/abs/2505.05109 http://arxiv.org/abs/2505.05109v1 https://resolver.sub.uni-goettingen.de/purl?gro-2/149949 https://resolver.sub.uni-goettingen.de/purl?gro-2/150683 |
| Rights: | CC BY |
| Přístupové číslo: | edsair.doi.dedup.....f055667ea91d805cf6c293a49fa84af3 |
| Databáze: | OpenAIRE |
Nájsť tento článok vo Web of Science | Abstrakt: | Scattering experiments using ultrashort X-ray free electron laser (XFEL) pulses have opened a new path for structure determination of a wide variety of specimens, including nano-crystals and entire viruses, approaching atomistic spatial and femtoseconds time resolution. However, random and unknown sample orientations as well as low signal to noise ratios have so far prevented a successful application to smaller specimens like single biomolecules. We here present resolution-annealed stochastic gradient ascent (RASTA), a new approach for direct atomistic electron density determination, which utilizes our recently developed rigorous Bayesian treatment of single-particle X-ray scattering. We demonstrate electron density determination at 2Å resolution of various small proteins from synthetic scattering images with as low as 15 photons per image.<br />24 pages, 6 figures |
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| ISSN: | 15499626 15499618 |
| DOI: | 10.1021/acs.jctc.5c00748 |