Results 41 to 50 of about 1,343,548 (292)

Explainable machine learning for materials discovery: predicting the potentially formable Nd–Fe–B crystal structures and extracting the structure–stability relationship

IUCrJ, 2020
New Nd–Fe–B crystal structures can be formed via the elemental substitution of LA–T–X host structures, including lanthanides (LA), transition metals (T) and light elements, X = B, C, N and O.
Tien-Lam Pham, Duong-Nguyen Nguyen, Minh-Quyet Ha, Hiori Kino, Takashi Miyake, Hieu-Chi Dam   +5 more
doaj   +1 more source

Electronic structures of doped BaFe$_2$As$_2$ materials: virtual crystal approximation versus super-cell approach

, 2015
Employing virtual crystal approximation and super-cell methods for doping, we have performed a comparative study of the electronic structures of various doped BaFe$_2$As$_2$ materials by first principles simulations.
Ghosh, Haranath, Sen, Smritijit
core   +1 more source

Cell wall target fragment discovery using a low‐cost, minimal fragment library

FEBS Letters, EarlyView.
LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan, Mathew Stanley, Olawale Raimi, Andrew T. Ferenbach, Helge C Dorfmueller, Daan M. F. van Aalten   +5 more
wiley   +1 more source

Crystal structures of two 6-(2-hydroxybenzoyl)-5H-thiazolo[3,2-a]pyrimidin-5-ones

Acta Crystallographica Section E: Crystallographic Communications, 2015
The title compounds, 6-(2-hydroxybenzyl)-5H-thiazolo[3,2-a]pyrimidin-5-one, C13H8N2O3S, (1), and 6-(2-hydroxybenzyl)-3-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one, C14H10N2O3S, (2), were synthesized when a chromone-3-carboxylic acid, activated with ...
Ligia R. Gomes, John Nicolson Low, Fernando Cagide, Fernanda Borges   +3 more
doaj   +1 more source

Building crystal structures of conjugated polymers through X‐ray diffraction and molecular modeling

SmartMat, 2021
Crystal structure of conjugated molecules and polymers is fundamentally critical to understand their multilevel microstructures, carrier transport, and diverse functions. However, to determine the crystal structure of conjugated polymers is a significant
Ze‐Fan Yao, Qi‐Yi Li, Hao‐Tian Wu, Yi‐Fan Ding, Zi‐Yuan Wang, Yang Lu, Jie‐Yu Wang, Jian Pei   +7 more
doaj   +1 more source

Crystal structures in generalized Skyrme model

, 2017
We investigate the properties of triply-periodic Skyrme crystals in the generalized Skyrme model $\mathcal{L}_6 + \mathcal{L}_4 + \mathcal{L}_2+ \mathcal{L}_0$ with higher-derivative terms up to sixth order.
Perapechka, Ilya, Shnir, Yakov
core   +1 more source

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley   +1 more source

Applied Symmetry for Crystal Structure Prediction

, 2019
This thesis presents an original open-source Python package called PyXtal (pronounced pi-crystal ) that generates random symmetric crystal structures for use in crystal structure prediction (CSP).
Fredericks, Scott William
core   +1 more source

Transferrin receptor 1‐mediated iron uptake supports thermogenic activation in human cervical‐derived adipocytes

FEBS Letters, EarlyView.
In this study, we found that human cervical‐derived adipocytes maintain intracellular iron level by regulating the expression of iron transport‐related proteins during adrenergic stimulation. Melanotransferrin is predicted to interact with transferrin receptor 1 based on in silico analysis.
Rahaf Alrifai, Mizuki Seo, Gyath Karadsheh, Fachrur Rizal Mahendra, Máté Á Demény, Ferenc Győry, János András Mótyán, László Fésüs, Endre Kristóf, Rini Arianti   +9 more
wiley   +1 more source

Crystal structures of diiodido-3-((pyridin-2-ylmethylene)amino)-2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-one-cadmium(II)

Zeitschrift für Kristallographie - New Crystal Structures
C19H13CdI2N5O, triclinic, P 1‾ $\overline{1}$ (no. 2), a = 9.0045(7) Å, b = 9.6113(8) Å, c = 13.1285(12) Å, α = 80.395(3)°, β = 79.861(3)°, γ = 80.512(3)°, V = 1091.99(16) Å3, Z = 2, R gt(F) = 0.0544, wR ref(F 2) = 0.1446, T = 273 K.
Chen Honglin, Xiong Ying
doaj   +1 more source