Results 81 to 90 of about 147,183 (245)

EDNRA Forms a Positive Feedback Loop with the Hippo/YAP Axis to Drive Triple‐Negative Breast Cancer Progression

Advanced Science, EarlyView.
Endothelin receptor type A (EDNRA) and the Hippo/YAP pathway form a self‐reinforcing loop that sustains triple‐negative breast cancer. EDNRA activates YAP through Gαq/11–Rho/ROCK–LATS signaling, while YAP/TEAD4 reciprocally drives EDNRA transcription.
Zehao Hong, Boyang Li, Jiahui Xu, Ruonan Lin, Jinghao Pan, Chenlu Fang, Boxiang Zhang, Lucy Yue Lau, Richard J. Aldridge, Elizabeth A. Whitmore, Yi Chen   +10 more
wiley   +1 more source

Unsuccessful Coupling of Weakly Coordinating Anion–Based Mg Salts and Alkoxyalkylamine Solvents for Rechargeable Mg Battery Application: Trace Water‐Driven Interfacial Failure

Advanced Science, EarlyView.
Combining recently established two ground‐breaking concepts, the adoption of WCAs and the use of alkoxyalkylamine‐based solvents in electrolyte formulations for rechargeable magnesium metal batteries, has led to unexpectedly unsuccessful electrochemical Mg plating/stripping performance. Comprehensive experimental and computational analyses revealed the
Toshihiko Mandai, Antoine Barthélemy, Hendrik Koger, Harald Scherer, Ingo Krossing   +4 more
wiley   +1 more source

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

AIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source

A practical electrodialysis model for accelerating system development

AIChE Journal, EarlyView.
Abstract Empirical optimization of electrodialysis (ED) is dependent on repetitive experiments with incremental adjustments, which is cost prohibitive at scale. While models can reduce the costs associated with optimization and scale‐up, existing ED models are limited in application to specific use cases and tend to be developed for the exploration of ...
Smith Pittman, Douglas Fankell, Jason C. Quinn, Kenneth F. Reardon   +3 more
wiley   +1 more source

Directional Second Sphere Effect on CO2 Activation and Reduction by Iron Porphyrin in Aprotic and Protic Media

Angewandte Chemie, EarlyView.
Directional control within the secondary coordination sphere redefines CO2 reduction by iron porphyrins. Simply rearranging identical urea hydrogen‐bond donors modulates reactivity, revealing that optimal catalysis does not only arise from maximal intermediate stabilization, but also from directional, adaptive non‐covalent interactions that balance ...
Ashutosh Vishwakarma, Sami Essid, Sarah Bouery, Régis Guillot, Bernard Boitrel, Philipp Gotico, Marie Sircoglou, Zakaria Halime   +7 more
wiley   +2 more sources

Advanced Experiment Design Strategies for Drug Development

Advanced Intelligent Discovery, EarlyView.
Wang et al. analyze 592 drug development studies published between 2020 and 2024 that applied design of experiments methodologies. The review surveys both classical and emerging approaches—including Bayesian optimization and active learning—and identifies a critical gap between advanced experimental strategies and their practical adoption in ...
Fanjin Wang, Anthony Harker, Mohan Edirisinghe, Maryam Parhizkar   +3 more
wiley   +1 more source

Secondary Site Ligand for Integrin αVβ3 Enables Targeted mRNA Delivery

Angewandte Chemie, EarlyView.
Non‐orthosteric, low‐affinity ligands for integrin αVβ3, identified by fragment screening, achieve superselective nanoparticle targeting (ακ ≈ 3) of αVβ3‐overexpressing endothelial cells. Unlike traditional arginine–glycine–aspartate decorated particles, these fragment‐functionalized LNPs discriminate cells by receptor density and deliver mRNA to ...
Sebastian Bayer, María García‐García, Raffaele Senatore, Maria Stratoudaki, Alina Markhof, Angelika Berger‐Becvar, Anna Sophia Parianou, Christoph Rademacher   +7 more
wiley   +2 more sources

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

New Water Oxidation Mechanism in Photosystem II Resolves Major Experimental Controversies

Angewandte Chemie, EarlyView.
In Photosystem II Oxygen Evolving Complex, we discovered the O3‐O6 peroxide at lower energy. Assignment of the O3 ligated by histidine (His337) as a slow exchanging substrate and its coupling with O6 give the O─O bond formation mechanism most consistent with all currently available experimental data. Proposal shows how protein environment can steer the
Yulia Pushkar
wiley   +2 more sources

AS‐pHopt: An Optimal pH Prediction Model Enhanced by Active Site of Enzymes

Advanced Intelligent Discovery, EarlyView.
To address the low accuracy of enzyme optimal pH (pHopt) prediction, this study develops active site‐based pHopt (AS‐pHopt), a prediction model enhanced by active site information and pseudo‐label prediction. Integrating key structural and physicochemical features affecting enzyme pHopt, AS‐pHopt uses Evolutionary Scale Modeling (ESM)‐2 with active ...
Wenxiang Song, Xinmin Li, Hongbo Yu, Le Xiong, Guixia Liu, Weihua Li, Yun Tang   +6 more
wiley   +1 more source