Results 41 to 50 of about 101,057 (252)

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

Three phosphatase families form a community: The phosphohydrolases that act upon inositol pyrophosphates

FEBS Letters, EarlyView.
Inositol pyrophosphates are energy‐rich signaling molecules that perform critical functions in cells. Three different families of phosphatases hydrolyze the β phosphate of the inositol pyrophosphate molecules: two have narrow specificities and one is promiscuous.
Ronda J. Rolfes
wiley   +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

Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions

FEBS Letters, EarlyView.
The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang, Hyo Been Jin, Chang Min Kim, So Yeon Lee, Hyun Ho Park   +4 more
wiley   +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

Crystal structure prediction: are we there yet? [PDF]

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2016
This contribution comments on the advances of the latest Crystal Structure Prediction blind test and the challenges still lying ahead.
openaire   +3 more sources

Structure‐forward targeting of claudins with synthetic binders

FEBS Letters, EarlyView.
Claudins form the paracellular barriers between epithelial and endothelial tissues at tight junctions and are targets for molecular binders with the goal of modulating barrier permeability. Claudin‐binding molecules are relevant in drug delivery or in altering claudin interactions with disease‐causing proteins.
Alex J. Vecchio
wiley   +1 more source

The role of miR‐335‐5p in the redifferentiation of BRAF p.V600E thyroid cancers

Molecular Oncology, EarlyView.
The BRAF p.V600E mutation promotes thyroid cancer dedifferentiation and radioiodine resistance. Using a network approach, we identified miR‐335‐5p as a key regulator of BRAF‐mutated thyroid tumors. Restoring miR‐335‐5p increased thyroid‐specific gene expression and iodine uptake in cells and organoids.
Valeria Pecce, Simone Bini, Marialuisa Sponziello, Giorgio Grani, Giulia Fiscon, Paola Paci, Lorenzo Farina, Rosa Falcone, Valentina Maggisano, Sebastiano Filetti, Cosimo Durante, Antonella Verrienti   +11 more
wiley   +1 more source

USP29‐regulated noncanonical stabilization of the hypoxia‐inducible factor‐α in aggressive prostate cancer

Molecular Oncology, EarlyView.
We identify USP29 as the only DUB mirroring CA9 expression, a marker of hypoxia and HIF pathway activation associated with PCA aggressiveness. USP29 stabilizes HIF‐1α and HIF‐2α via a noncanonical mechanism that is independent of PHD/pVHL activity yet relies on proteasomal regulation, establishing USP29 as a previously unrecognized regulator of hypoxic
Amelie S Schober, Leire Moreno‐Cugnon, Laura Martínez‐Pérez, Amaia Ercilla, Amaia Zabala‐Letona, Adrián Vicente‐Barrueco, Maider Fagoaga‐Eugui, Saioa Garcia‐Longarte, Blanca Calle‐Ciborro, Encarnación Pérez‐Andrés, Onintza Carlevaris, Sara Pozo, Isabel Mendizabal, Ugo Mayor, Arkaitz Carracedo, Violaine Sée, Edurne Berra   +16 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