Results 141 to 150 of about 95,737 (296)

Quinone diterpenes from Salvia species: chemistry, botany, and biological activity

, 2019
A total of 175 abietane quinone diterpenes with ortho- or para-quinone chromophore, namely 11,12-ortho-quinone abietane, 11,14-para-quinone abietane, seco-abietane and abeo-abietanes quinones were surveyed from 130 species of Salvia of central Asia ...
Labanca F., Milella L., Schito A. M., De Tommasi N., Pedrelli F., Govaerts R., Bisio A., D'Ambola M.   +7 more
core   +1 more source

A 3D Multitask Graph Neural Network Framework for Ames Mutagenicity Prediction

Advanced Intelligent Discovery, EarlyView.
Our proposed multitask graph neural network model has a high predictive accuracy for Ames mutagenicity. By operating directly on molecular graph representations instead of traditional molecular descriptors, and predicting strain‐specific results, the model outperforms most existing benchmarks.
Abigail E. Teitgen, Eugenia Ulzurrun, Nuria E. Campillo, Eduardo R. Hernández   +3 more
wiley   +1 more source

Hydrogen‐Bonding Order Associated With Radical Delocalization in Layered Organic Cathode Materials

Angewandte Chemie, EarlyView.
“TAQ” and TAPT share the same pyrazine‐based molecular structure but differ in degree of crystallinity. Combined x‐ray scattering, solid‐state NMR, MicroED, and EPR reveal that “TAQ”'s higher crystallinity and ordered hydrogen‐bonding network are associated with enhanced radical delocalization and conductivity, highlighting structural order as a design
Alae Eddine Lakraychi, Zeqian Zhang, Oliver Lin, Eric D Walter, Jiaqi Wang, Harshan Reddy Gopidi, Eliot F. Woods, Ruozhu Feng, Wei Wang, Pieremanuele Canepa, Brett A. Helms, Kamila M. Wiaderek, Qian Chen, Yan Yao, Ying Chen   +14 more
wiley   +2 more sources

Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism

, 2017
Many adverse drug reactions are thought to be caused by electrophilically reactive drug metabolites that conjugate to nucleophilic sites within DNA and proteins, causing cancer or toxic immune responses. Quinone species, including quinone-imines, quinone-
S. Joshua Swamidass (695947), Tyler B. Hughes (2897720)   +1 more
core   +1 more source

Comparative Analysis of Model‐Agnostic Explanation Methods in Materials Science

Advanced Intelligent Systems, EarlyView.
To address the critical lack of explainable artificial intelligence (XAI) benchmarks in materials science, we present a quantitative and qualitative analysis of six XAI methods applied to molecular fingerprints. Our results reveal significant discrepancies in feature importance rankings, demonstrating that the chosen explanation approach introduces ...
Anna Przybyłowska, Joanna Neubauer, Monika Sztuder, Witold Taisner, Agnieszka Hryniewicka, Julia Kolodziejczyk, Marta Eliza Plonska‐Brzezinska, Dariusz Brzezinski   +7 more
wiley   +1 more source

Vacuum‐Induced Surface Reconstruction of Mn–Ce Oxides for Low‐Temperature Coupled Redox Catalysis

Angewandte Chemie, EarlyView.
Near‐surface reconstruction enhances low‐temperature redox catalysis in Mn–Ce mixed oxides. Sequential vacuum annealing and reduced‐pressure O2 treatment enrich Mn near the surface while preserving the CeO2 fluorite framework, promoting interfacial electron redistribution, oxygen activation, and redox cycling.
Yong Yin, Yide Jiang, Zichen Xu, Min Liu, Emiliano Cortés, Yifei Sun   +5 more
wiley   +2 more sources

Freedom dreaming of migrant justice: Critical reflections on counterspaces and institutional violence in the university

American Journal of Community Psychology, EarlyView.
Abstract US universities are built on stolen land and sustained through hierarchies of power that produce what migrant justice scholars name as b/order regimes. As institutions that claim to be sites of learning and inclusion, universities are fraught with contradictions as simultaneously sites of dispossession, exclusion, and control.
Sara L. Buckingham, Jesica Siham Fernández   +1 more
wiley   +1 more source

Mechanochemical Defluorination of Polytetrafluoroethylene (PTFE) With Base Metals

Angewandte Chemie, EarlyView.
Polytetrafluoroethylene (PTFE) mechanochemically reacts with safe‐to‐handle, abundant, and inexpensive base metals Zn and Al, as well as with metals like Cd and Pb, to produce sp2‐carbon and industrially important metal fluorides. The reactivity presents PTFE as a mechanochemical fluorination agent, with opportunities for closed‐loop reductive ...
Anže Zupanc, A. R. Bonnie J. Lutton Gething, Alex J. Green, Shrestha Banerjee, Moosa Wasim, Luis Simbari, Benjamin B. Duff, Peter R. Slater, Dominik J. Kubicki, Erli Lu, Tomislav Friščić   +10 more
wiley   +2 more sources

Site Density Governs Switching Reactivity Regimes During Aerobic C─H Oxidation in Mn Single‐Atom Photocatalysts

Angewandte Chemie, EarlyView.
Increasing the density of isolated manganese (Mn) atoms in carbon nitride (CNx) photocatalysts does not continuously improve performance. Instead, beyond a critical loading, the polymer support reorganizes, altering charge‐carrier dynamics and oxygen activation while preserving atomic dispersion.
Viktoria Velichko, Agustín de Arriba, Areti Moutsiou, Elisabetta Inico, Andrea Olivati, Berta Pérez‐Román, Jesús López‐Sánchez, Ik Seon Kwon, Andrea Tonelli, Abhijit Roy, Valentina De Renzi, Raul Arenal, Annamaria Petrozza, Carlo Cavallotti, Gianvito Vilé   +14 more
wiley   +2 more sources

Should I Stay or Should I Go—Leveraging an Overlooked Feature of Click‐to‐Release Chemistry for Affinity Labeling

Angewandte Chemie, EarlyView.
Click‐to‐release (C2R) chemistry is redirected from payload liberation toward ligand‐directed covalent protein labeling through a transient dihydropyridazine methide (DHP‐methide). This concept opens the way to dual‐functional systems combining covalent target engagement with controlled effector release.
Dóra Kern, Krisztina Németh, Tímea Imre, József Simon, Kitti Meggyes, Gergő Bárdos, László Petri, Márton Bojtár, Attila Kormos, Péter Kele   +9 more
wiley   +2 more sources