Results 1 to 10 of about 1,340 (111)
Macromolecular ab initio phasing enforcing secondary and tertiary structure [PDF]
IUCrJ, 2015 Ab initio phasing of macromolecular structures, from the native intensities alone with no experimental phase information or previous particular structural knowledge, has been the object of a long quest, limited by two main barriers: structure size and ...
Claudia Millán +2 more
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Ab-initio phasing using nanocrystal shape transforms with incomplete unit cells [PDF]
IUCrJ, 2014 X-ray free electron lasers are used in measuring diffraction patterns from nanocrystals in the `diffract-before-destroy' mode by outrunning radiation damage. The finite-sized nanocrystals provide an opportunity to recover intensity between Bragg spots by
Haiguang Liu +2 more
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High-Throughput, Automated Molecular Replacement for Small Molecule MicroED Data [PDF]
Structural DynamicsInterest in Microcrystal Electron Diffraction (MicroED) for structural characterization of both proteins and small molecules has dramatically risen since the method’s inception 12 years ago.
Adam Thibodeaux, Emma Rova-Danelius
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Progress in low-resolution ab initio phasing with CrowdPhase. [PDF]
Acta Crystallogr D Struct Biol, 2016 Ab initiophasing by direct computational methods in low-resolution X-ray crystallography is a long-standing challenge. A common approach is to consider it as two subproblems: sampling of phase space and identification of the correct solution. While the former is amenable to a myriad of search algorithms, devising a reliable target function for the ...
Jorda J, Sawaya MR, Yeates TO.
europepmc +4 more sources
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials [PDF]
IUCrJSerial electron diffraction (SerialED), which applies a snapshot data acquisition strategy for each crystal, was introduced to tackle the problem of radiation damage in the structure determination of beam-sensitive materials by three-dimensional electron
Pascal Hogan-Lamarre +4 more
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Ab Initio Phase Diagram of Copper [PDF]
Crystals, 2021 Copper has been considered as a common pressure calibrant and equation of state (EOS) and shock wave (SW) standard, because of the abundance of its highly accurate EOS and SW data, and the assumption that Cu is a simple one-phase material that does not exhibit high pressure (P) or high temperature (T) polymorphism.
Samuel R. Baty +2 more
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Direct Phasing of Coiled-Coil Protein Crystals
Crystals, 2022 Coiled-coil proteins consisting of multiple copies of helices take part in transmembrane transportation and oligomerization, and are used for drug delivery.
Ruijiang Fu, Wu-Pei Su, Hongxing He
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Extending Ab Initio Phasing up to 2.2 Å Resolution: New Superposition Techniques
Crystals, 2023 Patterson superposition techniques are a historical method for solving the structures of small molecules ab initio, provided they contain heavy atoms in the unit cell.
Maria Cristina Burla +4 more
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Computational and Structural Biotechnology Journal, 2022 Computational methods for protein structure prediction have made significant strides forward, as evidenced by the last development of the neural network AlphaFold, which outperformed the CASP14 competitors by consistently predicting the structure of ...
Eugenio Ferrario +3 more
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Ab initio phase diagram and nucleation of gallium [PDF]
Nature Communications, 2020 AbstractElemental gallium possesses several intriguing properties, such as a low melting point, a density anomaly and an electronic structure in which covalent and metallic features coexist. In order to simulate this complex system, we construct an ab initio quality interaction potential by training a neural network on a set of density functional ...
Haiyang Niu +3 more
openaire +4 more sources