Results 111 to 120 of about 4,947,350 (304)

UiO‐66 metal–organic frameworks in biomedicine: From structural tunability to bioimaging, photodiagnostics, and photodynamic cancer therapy

FEBS Open Bio, EarlyView.
UiO‐66(Zr) metal–organic frameworks are chemically stable, biocompatible, and highly tunable nanomaterials. Their modular structure enables controlled drug delivery, multimodal bioimaging, and light‐activated photodynamic therapy, supporting integrated diagnostic and therapeutic (theranostic) applications in cancer and biomedical research.
Veronika Huntošová, Grigorii Rakhalskii, Miroslav Almáši   +2 more
wiley   +1 more source

Machine learning assisted prediction of organic salt structure properties

npj Computational Materials
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to describe a crystal
Ethan P. Shapera, Dejan-Krešimir Bučar, Rohit P. Prasankumar, Christoph Heil   +3 more
doaj   +1 more source

The Crystal Structure of Topaz [PDF]

Proceedings of the National Academy of Sciences, 1928
An investigation of the orthorhombic crystal topaz, Al2SiO4F2, with x-rays has been reported by Leonhardt. With the aid of data from Laue and rotation photographs he found for the edges of the unit of structure, containing 4Al2SiO4F2, the values d100 = 4.64 A, d010 = 8.78 A, and d001 = 8.37 A, and determined the space-group of the crystal to be V16h. A
openaire   +2 more sources

Guiding AlphaFold to predict how Munc13‐1 opens Syntaxin‐1

FEBS Open Bio, EarlyView.
The syntaxin‐1 Habc‐domain (orange), linker (pink) and SNARE motif (yellow) form a closed conformation that binds to Munc18‐1 (violet) and is opened by the Munc13‐1 MUN domain (cyan) to form the SNARE complex that triggers neurotransmitter release.
Madhurima Chattopadhyay, Junjie Xu, Josep Rizo   +2 more
wiley   +1 more source

Hyperactive ice‐binding proteins stabilize cell membranes and improve resistance to dehydration stress in Caenorhabditis elegans

FEBS Open Bio, EarlyView.
TisIBP8, a fungal‐derived hyperactive ice‐binding protein, helps Caenorhabditis elegans survive dehydration. It localizes near cell membranes, reduces cell damage, and helps maintain membrane structure during drying. These results suggest that ice‐binding proteins can protect cells from dehydration stress as well as freezing stress.
Daiki Shimose, Kotaro Ozaki, Ryohei Kuriyama, Yuka Ikemoto, Kazuhiro Mio, Yuji C. Sasaki, Tatsuya Arai, Sakae Tsuda, Yoichi Shinkai, Masahiro Kuramochi   +9 more
wiley   +1 more source

Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling

Scientific Reports
The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry.
Teerachote Pakornchote, Natthaphon Choomphon-anomakhun, Sorrjit Arrerut, Chayanon Atthapak, Sakarn Khamkaeo, Thiparat Chotibut, Thiti Bovornratanaraks   +6 more
doaj   +1 more source

Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications

, 2014
The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials.
Atahan-Evrenk, Şule, Şule Atahan-Evrenk, Alán Aspuru-Guzik, Atahan Evrenk, Şule, Aspuru-Guzik, Alan   +4 more
core   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

Hyperosmotic stress‐induced redistribution of pre‐mRNA cleavage factor I subunits is associated with shifts in alternative polyadenylation

FEBS Open Bio, EarlyView.
Hyperosmotic stress triggers the relocation of the CFIm complex from the nucleus to the cytoplasm. This shift creates a nuclear ‘stoichiometric bottleneck’, limiting CFIm availability for mRNA processing. Consequently, specific mRNAs like NUDT21 and DICER1 undergo targeted 3′UTR shortening, demonstrating how spatial protein dynamics drive rapid ...
Hitomi Soumiya, Masatake Osawa, Hidefumi Fukumitsu   +2 more
wiley   +1 more source

Shotgun crystal structure prediction using machine-learned formation energies

npj Computational Materials
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy calculations,
Chang Liu, Hiromasa Tamaki, Tomoyasu Yokoyama, Kensuke Wakasugi, Satoshi Yotsuhashi, Minoru Kusaba, Artem R. Oganov, Ryo Yoshida   +7 more
doaj   +1 more source