Results 91 to 100 of about 8,649 (251)

Quantum Machine Learning for Drug Discovery: From Molecular Descriptors to Explainable Quantum Pharmacology

Recent advances in quantum machine learning (QML) have opened new pathways for accelerating early-stage drug discovery through molecular representation in Hilbert space [1]–[3]. In this work, we present a hybrid quantum–classical framework that integrates quantum kernel estimation and variational quantum neural networks (QNNs) for ligand–target binding
openaire   +1 more source

A Dual‐Functional Electrolyte Additive for Highly Reversible Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
This study introduces tetrabutylammonium bromide (TBAB) as a dual‐function additive for aqueous zinc‐ion batteries. TBAB disrupts the hydrogen‐bond network of water while TBA+ adsorbs on Zn to improve interfacial wettability and regulate Zn2+ flux, resulting in suppressed dendrite growth and parasitic reactions. This synergy extended the lifespan of Zn|
Shirui Zhang, Shixun Wang, Jianen Zhang, Jun Liu, Jinfeng Xie, Wentao Tang, Li Guan, He Huang, Qi Xue, Chunyi Zhi   +9 more
wiley   +1 more source

Evaluation of Potential Inhibitors of Zika Virus Envelope Protein Through Molecular Docking and Molecular Dynamics Simulation

Virus Research
Zika virus (ZIKV) infection remains a global health threat with no approved antivirals or vaccines to date, creating an urgent need for therapeutics targeting ZIKV. The viral envelope (E) protein is critical for host cell entry and represents a validated
Jehad Zuhair Tayyeb, Maria Karolaynne da Silva, Aamal A. Al-Mutairi, Hanan M. Alharbi, Alaa A. Khojah, Imren Bayıl, Abdullah Yahya Abdullah Alzahrani, Zsolt Tóth, Jonas Ivan Nobre Oliveira, Magdi E.A. Zaki   +9 more
doaj   +1 more source

Unified Analytical Framework for Understanding the Operational Stability of Blue Phosphorescent OLEDs: Quantitative Insights Into Exciton Recycling and Bimolecular Interactions

Advanced Functional Materials, EarlyView.
Blue phosphorescent OLEDs remain limited by poor operational stability. Here, a unified analytical framework integrating transient photoluminescence and magneto‐electroluminescence is developed to correlate intrinsic material photophysics with electrically driven degradation.
Hakjun Lee, Bum June Park, Taekyung Kim
wiley   +1 more source

Molecular representations of quantum circuits for quantum machine learning

Machine Learning: Science and Technology
We establish an isomorphism between quantum circuits (QCs) and a subspace of polyatomic molecules, which suggests that molecules can be used as descriptors of QCs for quantum machine learning.
Elham Torabian, Roman V Krems
doaj   +1 more source

Hybrid Solar Cell/Triboelectric Nanogenerator Based on Stable Two‐Dimensional Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
This study highlights the integration of stable two‐dimensional covalent organic framework (COF) films as photoactive layers in hybrid nanoenergy devices. The results demonstrate their capacity to generate electricity under both sunny and rainy conditions, showcasing versatility and resilience.
Joab D. Guerrero, Susana Ramos‐Terrón, Salvador R. G. Balestra, José M. Malagón, David Aparicio, Lucia Velasco, Asterios Charisiadis, Dooshaye Moonshiram, Margarita Darder, Pilar Aranda, Bernd Wicklein, Gustavo de Miguel, Javier Pérez‐Carvajal, Eva M. García‐Frutos   +13 more
wiley   +1 more source

Controlled Engineering of 2D Alkali‐Iron‐Chloride Compounds and Lateral Quantum Heterostructures Within Confined Graphene Nanoreactors

Advanced Functional Materials, EarlyView.
This work presents a programmable atomic engineering strategy for 2D materials using Å‐scale nanoreactors formed by bilayer graphene (BLG) intercalation. A new class of alkali‐iron‐chloride compounds, along with lateral heterostructures composed of monolayer alkali halides and iron chlorides, is revealed.
Haiming Sun, Qiunan Liu, Yung‐Chang Lin, Mahdi Ghorbani‐Asl, Hiroki Ago, Arkady V. Krasheninnikov, Kazu Suenaga   +6 more
wiley   +1 more source

An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates

Scientific Data
In silico prediction of xenobiotic metabolism is an important strategy to accelerate the drug discovery process, as candidate compounds often fail in clinical phases due to their poor pharmacokinetic profiles. Here we present MetaQM, a dataset of quantum-
Alessio Macorano, Angelica Mazzolari, Giuliano Malloci, Alessandro Pedretti, Giulio Vistoli, Silvia Gervasoni   +5 more
doaj   +1 more source

Nanobody‐Conjugated Theranostic Prodrug Targeting αvβ3 Integrin Enables Precision Cancer Therapy With Real‐Time Imaging

Advanced Healthcare Materials, EarlyView.
The image shows a schematic form a nanobody‐conjugated theranostic prodrug (NBD) platform targeting tumor‐associated αvβ3 integrin. The NBD system integrates selective nanobody‐mediated tumor recognition, glutathione‐responsive disulfide cleavage for doxorubicin release, and aza‐BODIPY‐based near‐infrared fluorescence for real‐time imaging.
Sanu Karan, Hyunseung Lee, Rema Naskar, Mi Young Cho, Hye Sun Park, Eun Hee Han, Soumyadip Hore, Sun Hee Cho, Truc Ngoc Kim Lam, Taewoong Son, Tae Jung Park, Inkyu Hwang, Jonathan L. Sessler, Kwan Soo Hong   +13 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