Results 11 to 20 of about 1,602 (228)
Ab initio phasing of the diffraction of crystals with translational disorder. [PDF]
Acta Crystallogr A Found Adv, 2019 To date X-ray protein crystallography is the most successful technique available for the determination of high-resolution 3D structures of biological molecules and their complexes. In X-ray protein crystallography the structure of a protein is refined against the set of observed Bragg reflections from a protein crystal.
Morgan AJ +8 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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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
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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
Trial Direct Phasing Calculation of A Thyroid Hormone Receptor Alpha Structure (4LNW)
Crystals, 2019 A thyroid receptor alpha structure (PDB ID: 4LNW) was studied for ab initio phasing. With the diffraction intensity data, protein sequence, and ligand structure as the only input, a high-resolution structure was successfully reconstructed by using an ...
Mengchao Jiang, Hongxing He, Wu-Pei Su
doaj +1 more source
Ab initio study of phase stability in doped TiO2 [PDF]
Computational Mechanics, 2012 Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase exhibited a moderate margin of stability of ~ 3 meV relative to the anatase phase in pristine material.
Hanaor, DAH +5 more
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Direct Phasing of Protein Crystals with Non-Crystallographic Symmetry
Crystals, 2019 An iterative projection algorithm proposed previously for direct phasing of high-solvent-content protein crystals is extended to include non-crystallographic symmetry (NCS) averaging.
Hongxing He, Mengchao Jiang, Wu-Pei Su
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Ab initiophase diagram of iridium
Physical Review B, 2016 The phase diagram of iridium is investigated using the Z methodology. The Z methodology is a technique for phase diagram studies that combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries.
Burakovsky, L. +5 more
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The multiferroic phase of DyFeO3: anab initiostudy [PDF]
New Journal of Physics, 2010 By performing accurate ab-initio density functional theory calculations, we study the role of $4f$ electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO$_{3}$. We confirm that the ferroelectric polarization is driven by an exchange-strictive mechanism, working between adjacent spin-polarized Fe and Dy layers, as suggested by ...
Stroppa +7 more
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Homochiral and racemic MicroED structures of a peptide repeat from the ice-nucleation protein InaZ
IUCrJ, 2019 The ice-nucleation protein InaZ from Pseudomonas syringae contains a large number of degenerate repeats that span more than a quarter of its sequence and include the segment GSTSTA.
Chih-Te Zee +8 more
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