Results 151 to 160 of about 2,064,816 (279)

Protein crystallization: Eluding the bottleneck of X-ray crystallography

AIMS Biophysics, 2017
To date, X-ray crystallography remains the gold standard for the determination of macromolecular structure and protein substrate interactions. However, the unpredictability of obtaining a protein crystal remains the limiting factor and continues to be ...
Joshua Holcomb, Nicholas Spellmon, Yingxue Zhang, Maysaa Doughan, Chunying Li, Zhe Yang   +5 more
semanticscholar   +1 more source

LightRoseTTA: High‐Efficient and Accurate Protein Structure Prediction Using a Light‐Weight Deep Graph Model

Advanced Science, EarlyView.
Accurately predicting protein structure is of great significance in biological research. LightRoseTTA, a light‐weight deep graph network, to achieve prediction for proteins is presented. Notably, three highlights are possessed by LightRoseTTA: i) high‐accurate structure prediction for proteins; ii) high‐efficient training and inference; and iii) low ...
Xudong Wang, Tong Zhang, Guangbu Liu, Zhen Cui, Zhiyong Zeng, Cheng Long, Wenming Zheng, Jian Yang   +7 more
wiley   +1 more source

(E)-1-(2,4-Dinitrophenyl)-2-(3-ethoxy-4-hydroxybenzylidene)hydrazine

Acta Crystallographica Section E, 2014
The molecule of the title hydrazine derivative, C15H14N4O6, is essentially planar, the dihedral angle between the substituted benzene rings being 2.25 (9)°. The ethoxy and hydroxy groups are almost coplanar with their bound benzene ring [r.m.s. deviation
Hoong-Kun Fun, Suchada Chantrapromma, Pumsak Ruanwas, Thawanrat Kobkeatthawin, C. S. Chidan Kumar   +4 more
doaj   +1 more source

Analyses of protein cores reveal fundamental differences between solution and crystal structures [PDF]

Proteins: Structure, Function, and Bioinformatics 88 (2020) 1154, 2019
There have been several studies suggesting that protein structures solved by NMR spectroscopy and x-ray crystallography show significant differences. To understand the origin of these differences, we assembled a database of high-quality protein structures solved by both methods.
arxiv  

Structural isomserism in gold nanoparticles revealed by X-ray crystallography

Nature Communications, 2015
Revealing structural isomerism in nanoparticles using single-crystal X-ray crystallography remains a largely unresolved task, although it has been theoretically predicted with some experimental clues.
Shubo Tian, Yizhi Li, Man‐Bo Li, Jinyun Yuan, Jinlong Yang, Zhikun Wu, Rongchao Jin   +6 more
semanticscholar   +1 more source

Computational Modeling and Experimental Approaches for Understanding the Mechanisms of [FeFe]‐Hydrogenase

Advanced Science, EarlyView.
A comprehensive understanding of hydrogenases' structures and catalytic mechanisms is crucial to replicate and exceed their performance. Computational modeling has proven to be a powerful tool for elucidating the reduction chemistry of [FeFe]‐hydrogenases. This review overviews recent computational and experimental efforts, focusing on DFT calculations
Chang‐Ah Kim, Jiabin Wu, Jun Zhu, Huaiguang Li, Zhihai Ke   +4 more
wiley   +1 more source

On X-ray scattering model for single particles, Part I: The legacy of protein crystallography [PDF]

arXiv, 2014
Emerging coherent X-ray scattering patterns of single particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to what extent these scattering patterns contain volumetric information, and what model can retrieve it.
arxiv  

In meso in situ serial X-ray crystallography of soluble and membrane proteins

Acta Crystallographica Section D: Biological Crystallography, 2015
A method for performing high-throughput in situ serial X-ray crystallography with soluble and membrane proteins in the lipid cubic phase is described.
Chia-Ying Huang, V. Olieric, Pikyee Ma, E. Panepucci, K. Diederichs, Meitian Wang, M. Caffrey   +6 more
semanticscholar   +1 more source

Ternary Inclusion Co‐Crystals for Efficient Photothermal Conversion and Solar‐Driven Water Evaporation

Advanced Science, EarlyView.
An inclusion co‐crystal strategy for elevating photothermal conversion efficiency is developed. A Tröger's base molecular box strongly bind two electron‐deficient TCNQ forming 1:2 ternary inclusion charge‐transfer co‐crystals, which displays a high photothermal efficiency of 94.3%.
Ruotong Wang, Yi Su, Zhiyu Xiao, Tongtong Wang, Kun Liu, Zhihao Gong, Jiabin Wu, Junyi Chen, Zhixue Liu, Jingjing Li, Yu‐Hui Zhang, Lu Wang, Bin Li, Xiaotao Zhang, Chunju Li   +14 more
wiley   +1 more source

(E)-4-Methoxy-N′-(2,4,5-trimethoxybenzylidene)benzohydrazide hemihydrate

Acta Crystallographica Section E, 2014
The title compound crystallizes as a hemihydrate, C18H20N2O5·0.5H2O. The molecule exists in an E conformation with respect to the C=N imine bond. The 4-methoxyphenyl unit is disordered over two sets of sites with a refined occupancy ratio of 0.54 (2):0 ...
Suchada Chantrapromma, Nawong Boonnak, Jirapa Horkaew, Ching Kheng Quah, Hoong-Kun Fun   +4 more
doaj   +1 more source