Results 131 to 140 of about 24,900 (287)

Electrostatic Interaction Force–Based Features Using PointNet Framework in Predicting RSK2 Inhibitor Bioactivity

Journal of Chemistry
Ribosomal S6 kinase 2 (RSK2) is a key mediator of cellular signal transduction. Given its well-established roles in regulating cell proliferation, transformation, cell cycle progression, and apoptosis, RSK2 has become an important therapeutic target in ...
Tian Zhao, Rong-Ling Gu, Shijie Du, Lu Xu   +3 more
doaj   +1 more source

LL‐37 Driven Phase Transition and Stacking in Oligolamellar Gram‐Negative Bacterial Membrane Models

Advanced Functional Materials, EarlyView.
This work establishes oligolamellar bacterial membrane models to investigate how LL‐37 disrupts the complex dual‐bilayer architecture of Gram‐negative bacteria. Combining SAXS, cryo‐TEM, electrophoretic mobility measurements, and coarse‐grained simulations, it reveals cardiolipin‐driven phase transitions leading to bicelle‐like structures and membrane ...
Bettina Tran, Diane C.A. Lima, Linda Sandblad, Madeleine Ramstedt, Thereza A. Soares, Stefan Salentinig   +5 more
wiley   +1 more source

Variational Quantum Regression for Binding Affinity Prediction: A Hybrid Quantum-Classical Framework with Explainable Molecular Descriptors

Predicting drug-target binding affinity with limited training data remains a central challenge in computational drug discovery. We introduce a hybrid quantum-classical framework combining molecular descriptors with variational quantum circuits for interpretable binding affinity prediction.
openaire   +1 more source

In‐Situ Solution Complexation for n‐Type Surface‐Energetics Reconstruction in 2.0 eV Ultra‐Wide‐Bandgap Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A reactive in situ solution complexation strategy reconstructs the surface of 2.0 eV ultra‐wide‐bandgap perovskites via proton transfer. This chemical modulation eliminates metallic defects and induces a degenerate‐like n‐type surface, establishing an Ohmic tunneling contact.
Saemon Yoon, Han‐Gyun Lim, Jinyoung Kim, Gyu Min Kim, Seojun Lee, Jun Ryu, SungWon Cho, Jincheol Kim, Hyosung Choi, Jung Sang Cho, Jongsung Park, Dong‐Won Kang   +11 more
wiley   +1 more source

Establishing a Model Precursor System: Over a Decade of Research on Carbon Dots from the Citric Acid‐Urea System

Advanced Functional Materials, EarlyView.
The citric acid/urea (CA‐Urea) precursor system offers a versatile, scalable route to carbon dots with tunable luminescence and multifunctionality. Mechanistic insights into precursor chemistry and reaction parameters have enabled doping, surface modification, and hybridization strategies, yielding CDs for luminescent devices, sensing, catalysis ...
Yupeng Liu, Zhiqi Cai, Xiangxin Sun, Hanyi Zhang, Yiming Hao, Jun Wu, Zekun Yan, Xue Wu, Yiqi Liang, Liming Wang, Songnan Qu   +10 more
wiley   +1 more source

A Universal Quantum Descriptor for Electron Correlation in Molecular Systems: The Fbond Framework

Predicting which molecular systems require post-Hartree-Fock treatment remains a fundamental challenge in quantum chemistry. We introduce Fbond, a universal descriptor that quantifies electron correlation strength through the product of HOMO-LUMO gap and maximum single-orbital entanglement entropy. Validation across seven representative molecules using
openaire   +1 more source

Interfacial Modulation for High‐Efficiency Large‐Area Organic Photovoltaics and Perovskite‐Organic Tandem Solar Modules

Advanced Functional Materials, EarlyView.
Self‐assembled monolayers (SAMs) are promising hole‐transporting materials for organic photovoltaics (OPVs), but suffer from self‐aggregation and poor large‐area uniformity. We find that interfacial modification using nicotinic hydrazide can eliminate the residual SAM aggregates by forming energetically favorable complexes, yielding uniform SAM.
Seongwon Yoon, Kangsik Cho, Sungmin Park, Kyeongmin Kim, Hyungju Ahn, Junhyeong Kim, Ahyeon Jin, Uijoon Lee, Yoon Hee Jang, Yongseok Jun, Hae Jung Son   +10 more
wiley   +1 more source

Nanodiamond Quantum Sensors for Probing Free Radical Biology

Advanced Functional Materials, EarlyView.
Free radicals play key roles in cellular signaling and disease but remain difficult to measure in living systems. Nanodiamonds (NDs) with nitrogen‐vacancy (NV) centers enable quantum sensing of local magnetic noise via T₁ relaxometry, providing nondestructive radical detection in living cells.
Qi Lu, Yingke Wu, Tanja Weil
wiley   +1 more source

Metachromatic Butterfly Bile Pigments for Multi‐Level Optical Security Films

Advanced Functional Materials, EarlyView.
Bio‐derived optical security materials are manufactured by embedding butterfly‐based pigments in polymer films. Tunable color and fluorescence responses arise from concentration‐controlled metachromasy, enabling spatially encoded patterns with distinct visible, UV‐active, and spectral signatures.
Limin Wang, Bodo D. Wilts
wiley   +1 more source

Multiplex Modular Nanorobotic Systems with Catalytic Activity under Magnetic Navigation

Advanced Functional Materials, EarlyView.
We present modular nanorobots composed of a magnetic propulsion module and different extension modules carrying functional activities, assembled via DNA base pairing. The system integrates propulsion, optical tracking, enzymatic catalysis, and cell docking in a programmable manner.
Voichita Mihali, Xinan Huang, Lucie Motyckova, Nicolas Moreno Gomez, Michal Skowicki, Cora‐Ann Schoenenberger, Peer Fischer, Cornelia G. Palivan   +7 more
wiley   +1 more source