Results 41 to 50 of about 359,528 (286)

Learning physical descriptors for materials science by compressed sensing [PDF]

, 2016
The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding.
Ahmetcik, Emre, Draxl, Claudia, Ghiringhelli, Luca M., Levchenko, Sergey V., Ouyang, Runhai, Scheffler, Matthias, Vybiral, Jan   +6 more
core   +2 more sources

CRYSPNet: Crystal structure predictions via neural networks [PDF]

Physical Review Materials, 2020
30 pages, 12 figures, 5 ...
Haotong Liang, Valentin Stanev, A. Gilad Kusne, Ichiro Takeuchi   +3 more
openaire   +2 more sources

Molecular bases of circadian magnesium rhythms across eukaryotes

FEBS Letters, EarlyView.
Circadian rhythms in intracellular [Mg2+] exist across eukaryotic kingdoms. Central roles for Mg2+ in metabolism suggest that Mg2+ rhythms could regulate daily cellular energy and metabolism. In this Perspective paper, we propose that ancestral prokaryotic transport proteins could be responsible for mediating Mg2+ rhythms and posit a feedback model ...
Helen K. Feord, Gerben van Ooijen
wiley   +1 more source

CrySPAI: A New Crystal Structure Prediction Software Based on Artificial Intelligence

Inventions
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science.
Zongguo Wang, Ziyi Chen, Yang Yuan, Yangang Wang   +3 more
doaj   +1 more source

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage [PDF]

, 2018
Crystal structure prediction methods can enable the in silico design of functional molecular crystals, but solvent effects can have a major influence on relative lattice energies sometimes thwarting predictions.
Chong, Samantha Y, Cooper, Andrew I, Day, Graeme M, Jones, James TA, Little, Marc A, McMahon, David P, Stephenson, Andrew   +6 more
core   +1 more source

Crystal structure prediction of indomethacin [PDF]

Acta Crystallographica Section A Foundations and Advances, 2014
Indomethacin is a non-steroidal anti-inflammatory and antipyretic agent. Because different packing arrangements of the same drug can greatly affect drug properties such as colours, solubility, stability, melting point, dissolution rate and so forth, it is important to predict its polymorphs.
Xiaozhou Li, Kristoffer Johansson, Andrew Bond, Jacco van de Streek   +3 more
openaire   +1 more source

Peptide‐based ligand antagonists block a Vibrio cholerae adhesin

FEBS Letters, EarlyView.
The structure of a peptide‐binding domain of the Vibrio cholerae adhesin FrhA was solved by X‐ray crystallography, revealing how the inhibitory peptide AGYTD binds tightly at its Ca2+‐coordinated pocket. Structure‐guided design incorporating D‐amino acids enhanced binding affinity, providing a foundation for developing anti‐adhesion therapeutics ...
Mingyu Wang, Grace Du, Charity Yongo‐Luwawa, Angelina Lu, Brett Kinrade, Kim Munro, Karl E. Klose, William D. Lubell, Peter Davies, Shuaiqi Guo   +9 more
wiley   +1 more source

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

, 2008
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural data from the ...
Eriksson, O., Klintenberg, M., Ortiz, C.
core   +1 more source

Substrate specificity of Burkholderia pseudomallei multidrug transporters is influenced by the hydrophilic patch in the substrate‐binding pocket

FEBS Letters, EarlyView.
Multidrug transporters BpeB and BpeF from the Gram‐negative pathogen Burkholderia pseudomallei have a hydrophilic patch in their substrate‐binding pocket. Drug susceptibility tests and growth curve analyses using an Escherichia coli recombinant expression system revealed that the hydrophilic patches of BpeB and BpeF are involved in the substrate ...
Ui Okada, Satoshi Murakami
wiley   +1 more source

Conserved structural motifs in PAS, LOV, and CRY proteins regulate circadian rhythms and are therapeutic targets

FEBS Letters, EarlyView.
Cryptochrome and PAS/LOV proteins play intricate roles in circadian clocks where they act as both sensors and mediators of protein–protein interactions. Their ubiquitous presence in signaling networks has positioned them as targets for small‐molecule therapeutics. This review provides a structural introduction to these protein families.
Eric D. Brinckman, Anna E. Lester, Brian D. Zoltowski   +2 more
wiley   +1 more source