Výsledky vyhľadávania - "IUCrJ"

Estimation of high-order aberrations and anisotropic magnification from cryo-EM data sets in RELION -3.1 Autor Zivanov, Jasenko, Nakane, Takanori, Scheres, Sjors H. W.

“…Methods are presented that detect three types of aberrations in single-particle cryo-EM data sets: symmetrical and antisymmetrical optical aberrations and…”
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A Bayesian approach to beam-induced motion correction in cryo-EM single-particle analysis Autor Zivanov, Jasenko, Nakane, Takanori, Scheres, Sjors H. W.

“…A new method to estimate the trajectories of particle motion and the amount of cumulative beam damage in electron cryo-microscopy (cryo-EM) single-particle…”
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CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems Autor Mackenzie, Campbell F., Spackman, Peter R., Jayatilaka, Dylan, Spackman, Mark A.

“…The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by…”
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Namdinator – automatic molecular dynamics flexible fitting of structural models into cryo-EM and crystallography experimental maps Autor Kidmose, Rune Thomas, Juhl, Jonathan, Nissen, Poul, Boesen, Thomas, Karlsen, Jesper Lykkegaard, Pedersen, Bjørn Panyella

“…Model building into experimental maps is a key element of structural biology, but can be both time consuming and error prone for low-resolution maps. Here we…”
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The PDB_REDO server for macromolecular structure model optimization Autor Joosten, Robbie P., Long, Fei, Murshudov, Garib N., Perrakis, Anastassis

“…The refinement and validation of a crystallographic structure model is the last step before the coordinates and the associated data are submitted to the…”
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Advanced ensemble modelling of flexible macromolecules using X-ray solution scattering Autor Tria, Giancarlo, Mertens, Haydyn D. T., Kachala, Michael, Svergun, Dmitri I.

“…Dynamic ensembles of macromolecules mediate essential processes in biology. Understanding the mechanisms driving the function and molecular interactions of…”
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Classification of crystal structure using a convolutional neural network Autor Park, Woon Bae, Chung, Jiyong, Jung, Jaeyoung, Sohn, Keemin, Singh, Satendra Pal, Pyo, Myoungho, Shin, Namsoo, Sohn, Kee-Sun

“…A deep machine-learning technique based on a convolutional neural network (CNN) is introduced. It has been used for the classification of powder X-ray…”
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The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis Autor Jelsch, Christian, Ejsmont, Krzysztof, Huder, Loïc

“…The partitioning of space with Hirshfeld surfaces enables the analysis of fingerprint molecular interactions in crystalline environments. This study uses the…”
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Bond softness sensitive bond-valence parameters for crystal structure plausibility tests Autor Chen, Haomin, Adams, Stefan

“…Based on a description of bond valence as a function of valence electron density, a systematic bond softness sensitive approach to determine bond-valence…”
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Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids Autor Gagné, Olivier Charles, Hawthorne, Frank Christopher

“…Bond-length distributions are examined for 63 transition metal ions bonded to O 2− in 147 configurations, for 7522 coordination polyhedra and 41 488 bond…”
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Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes Autor Michalska, Karolina, Kim, Youngchang, Jedrzejczak, Robert, Maltseva, Natalia I., Stols, Lucy, Endres, Michael, Joachimiak, Andrzej

“…Among 15 nonstructural proteins (Nsps), the newly emerging Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) encodes a large, multidomain Nsp3. One…”
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Quantitative analysis of intermolecular interactions in orthorhombic rubrene Autor Hathwar, Venkatesha R., Sist, Mattia, Jørgensen, Mads R. V., Mamakhel, Aref H., Wang, Xiaoping, Hoffmann, Christina M., Sugimoto, Kunihisa, Overgaard, Jacob, Iversen, Bo Brummerstedt

“…Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in…”
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Serial femtosecond crystallography: the first five years Autor Schlichting, Ilme

“…Protein crystallography using synchrotron radiation sources has had a tremendous impact on biology, having yielded the structures of thousands of proteins and…”
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Hirshfeld atom refinement Autor Capelli, Silvia C., Bürgi, Hans-Beat, Dittrich, Birger, Grabowsky, Simon, Jayatilaka, Dylan

“…Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom…”
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Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography Autor Pandey, Suraj, Calvey, George, Katz, Andrea M., Malla, Tek Narsingh, Koua, Faisal H. M., Martin-Garcia, Jose M., Poudyal, Ishwor, Yang, Jay-How, Vakili, Mohammad, Yefanov, Oleksandr, Zielinski, Kara A., Bajt, Sasa, Awel, Salah, Doerner, Katarina, Frank, Matthias, Gelisio, Luca, Jernigan, Rebecca, Kirkwood, Henry, Kloos, Marco, Koliyadu, Jayanath, Mariani, Valerio, Miller, Mitchell D., Mills, Grant, Nelson, Garrett, Olmos, Jose L., Sadri, Alireza, Sato, Tokushi, Tolstikova, Alexandra, Xu, Weijun, Ourmazd, Abbas, Spence, John C. H., Schwander, Peter, Barty, Anton, Chapman, Henry N., Fromme, Petra, Mancuso, Adrian P., Phillips, George N., Bean, Richard, Pollack, Lois, Schmidt, Marius

“…Here, we illustrate what happens inside the catalytic cleft of an enzyme when substrate or ligand binds on single-millisecond timescales. The initial phase of…”
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NMR crystallography: structure and properties of materials from solid-state nuclear magnetic resonance observables Autor Bryce, David L.

“…This topical review provides a brief overview of recent developments in NMR crystallography and related NMR approaches to studying the properties of molecular…”
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XFELs for structure and dynamics in biology Autor Spence, J. C. H.

“…The development and application of the free-electron X-ray laser (XFEL) to structure and dynamics in biology since its inception in 2009 are reviewed. The…”
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Electron-event representation data enable efficient cryoEM file storage with full preservation of spatial and temporal resolution Autor Guo, Hui, Franken, Erik, Deng, Yuchen, Benlekbir, Samir, Singla Lezcano, Garbi, Janssen, Bart, Yu, Lingbo, Ripstein, Zev A., Tan, Yong Zi, Rubinstein, John L.

“…Direct detector device (DDD) cameras have revolutionized electron cryomicroscopy (cryoEM) with their high detective quantum efficiency (DQE) and output of…”
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Advanced grazing-incidence techniques for modern soft-matter materials analysis Autor Hexemer, Alexander, Müller-Buschbaum, Peter

“…The complex nano-morphology of modern soft-matter materials is successfully probed with advanced grazing-incidence techniques. Based on grazing-incidence…”
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The crystalline sponge method updated Autor Hoshino, Manabu, Khutia, Anupam, Xing, Hongzhu, Inokuma, Yasuhide, Fujita, Makoto

“…Crystalline sponges are porous metal complexes that can absorb and orient common organic molecules in their pores and make them observable by conventional…”
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