Results 51 to 60 of about 359,528 (286)

Ginzburg-Landau theory of crystalline anisotropy for bcc-liquid interfaces

, 2006
The weak anisotropy of the interfacial free-energy $\gamma$ is a crucial parameter influencing dendritic crystal growth morphologies in systems with atomically rough solid-liquid interfaces.
Alain Karma, D. Turnbull, J. S. Langer, Jeffrey J. Hoyt, Kuo-An Wu, L. V. Mikheev, Mark Asta   +6 more
core   +1 more source

In situ molecular organization and heterogeneity of the Legionella Dot/Icm T4SS

FEBS Letters, EarlyView.
We present a nearly complete in situ model of the Legionella Dot/Icm type IV secretion system, revealing its central secretion channel and identifying new components. Using cryo‐electron tomography with AI‐based modeling, our work highlights the structure, variability, and mechanism of this complex nanomachine, advancing understanding of bacterial ...
Przemysław Dutka, Yuxi Liu, Stefano Maggi, Debnath Ghosal, Jue Wang, Prashant P. Damke, Stephen D. Carter, Wei Zhao, Sukhithasri Vijayrajratnam, Joseph P. Vogel, Carrie L. Shaffer, Grant J. Jensen   +11 more
wiley   +1 more source

Corrosion resistance prediction of high-entropy alloys: framework and knowledge graph-driven method integrating composition, processing, and crystal structure

npj Materials Degradation
The prediction of corrosion resistance in High-entropy alloys (HEAs) faces challenges due to previous machine learning methods not fully capturing the interdependencies between composition, processing, and crystal structure.
Guangxuan Song, Dongmei Fu, Yongjie Lin, Lingwei Ma, Dawei Zhang   +4 more
doaj   +1 more source

Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir

Molecules, 2021
The long-acting parenteral formulation of the HIV integrase inhibitor cabotegravir (GSK744) is currently being developed to prevent HIV infections, benefiting from infrequent dosing and high efficacy.
Yanqiang Han, Hongyuan Luo, Qianqian Lu, Zeying Liu, Jinyun Liu, Jiarui Zhang, Zhiyun Wei, Jinjin Li   +7 more
doaj   +1 more source

Critical role of electronic correlations in determining crystal structure of transition metal compounds

, 2018
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds.
Dobrosavljević, Vladimir, Lanatà, Nicola, Lee, Tsung-Han, Stevanović, Vladan, Yao, Yong-Xin   +4 more
core   +3 more sources

Can computed crystal energy landscapes help understand pharmaceutical solids? [PDF]

, 2016
Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on ...
Braun, DE, Price, SL, Reutzel-Edens, SM
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

Halogen bonds in some dihalogenated phenols: applications to crystal engineering

IUCrJ, 2014
3,4-Dichlorophenol (1) crystallizes in the tetragonal space group I41/a with a short axis of 3.7926 (9) Å. The structure is unique in that both type I and type II Cl...Cl interactions are present, these contact types being distinguished by the angle ...
Arijit Mukherjee, Gautam R. Desiraju
doaj   +1 more source

Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

New Journal of Physics, 2021
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe–O, Mg–O, and Fe–Mg binary systems under pressure have been investigated, there are still very few studies of the Fe–Mg–O ternary system at relevant ...
Renhai Wang, Yang Sun, Renata M Wentzcovitch, Feng Zheng, Yimei Fang, Shunqing Wu, Zijing Lin, Cai-Zhuang Wang, Kai-Ming Ho   +8 more
doaj   +1 more source

Hypervalent hydridosilicate in the Na–Si–H system

Frontiers in Chemistry, 2023
Hydrogenation reactions at gigapascal pressures can yield hydrogen-rich materials with properties relating to superconductivity, ion conductivity, and hydrogen storage.
Kristina Spektor, Kristina Spektor, Holger Kohlmann, Dmitrii Druzhbin, Wilson A. Crichton, Shrikant Bhat, Sergei I. Simak, Sergei I. Simak, Olga Yu Vekilova, Ulrich Häussermann   +9 more
doaj   +1 more source