Results 201 to 210 of about 627,717 (264)

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

Advanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +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

Inducing Ferromagnetism by Structural Engineering in a Strongly Spin‐Orbit Coupled Oxide

Advanced Functional Materials, EarlyView.
ABSTRACT Magnetic materials with strong spin‐orbit coupling (SOC) are essential for the advancement of spin‐orbitronic devices, as they enable efficient spin‐charge conversion, complex magnetic structures, spin‐valley physics, topological phases and other exotic phenomena.
Ji Soo Lim, Carmine Autieri, Merit Spring, Martin Kamp, Amar Fakhredine, Pavel Potapov, Daniel Wolf, Sergii Pylypenko, Axel Lubk, Johannes Schultz, Nicolas Perez, Börge Mehlhorn, Louis Veyrat, Mario Cuoco, Fadi Choueikan, Philippe Ohresser, Bernd Büchner, Giorgio Sangiovanni, Ralph Claessen, Michael Sing   +19 more
wiley   +1 more source

Multi‐Scale Interface Engineering of MXenes for Multifunctional Sensory Systems

Advanced Functional Materials, EarlyView.
MXenes, as two‐dimensional transition metal carbides and nitrides, demonstrate remarkable capabilities for multifunctional sensing applications. This review systematically examines multi‐scale interface engineering approaches that enhance sensing performance, enable diverse detection functionalities, and improve system‐level compatibility in MXene ...
Jiaying Liao, Sin‐Yi Pang, Jianhua Hao
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

Balancing Electrons to Break the Activity‐Selectivity Trade‐Off in H2O2 Electrosynthesis

Advanced Functional Materials, EarlyView.
Carrier‐concentration balancing in CuS is achieved by coupling cobalt dopants with cobalt vacancies, converting CuS from p‐ to n‐type to accelerate 2e− ORR while withdrawing excess carriers to optimize *OOH binding for H2O2 desorption. The catalyst reaches 8.14 mol g−1 h−1 with >84% selectivity in 1.0 M KOH and drives robust electro‐Fenton dye ...
Hangning Liu, Changhui Sun, Luyao Wang, Yuhang Cheng, Yi Xin, Xuyun Guo, Hui Li, Valeria Nicolosi, Yuhai Dou, Peng Li, Tianyi Ma, Jie Wang   +11 more
wiley   +1 more source

Built‐In Interfacial Electric Field in Hydroxyl‐Terminated MXene/COF Heterostructures for Enhanced Solid‐State Supercapacitors

Advanced Functional Materials, EarlyView.
Hydroxyl‐terminated MXene is integrated with a redox‐active covalent organic framework through electrostatic self‐assembly followed by hydrothermal treatment to construct MXene/COF heterostructures with a built‐in interfacial electric field. Termination‐controlled interfacial electronic modulation induces charge redistribution and favorable band ...
Cheru Fekadu Molla, Birhanu Bayissa Gicha, Boka Fikadu Banti, Indra Memdi Khoris, Jaebeom Lee   +4 more
wiley   +1 more source

Precise Control of Drug Release in Machine Learning‐Designed Antibody‐Eluting Implants for Postoperative Scarring Inhibition in Glaucoma

Advanced Healthcare Materials, EarlyView.
We developed a micro‐sized, biocompatible implant for postoperative sustained delivery of anti‐fibrotic antibodies in glaucoma surgery. Machine learning‐guided optimization of polymer composition, implant geometry, and porosity enabled precise control of drug release.
Mengqi Qin, Wenbing Jiang, Kai Xin Thong, Zeynep Ulker, Brihitejas Patel, Cynthia Yu‐Wai‐Man   +5 more
wiley   +1 more source

Bayesian inference for generalized linear mixed model based on the multivariate t distribution in population pharmacokinetic study. [PDF]

PLoS One, 2013
Yan FR, Huang Y, Liu JL, Lu T, Lin JG.
europepmc   +1 more source

Computational Modeling Meets 3D Bioprinting: Emerging Synergies in Cardiovascular Disease Modeling

Advanced Healthcare Materials, EarlyView.
Emerging advances in three‐dimensional bioprinting and computational modeling are reshaping cardiovascular (CV) research by enabling more realistic, patient‐specific tissue platforms. This review surveys cutting‐edge approaches that merge biomimetic CV constructs with computational simulations to overcome the limitations of traditional models, improve ...
Tanmay Mukherjee, Mehdi Salar Amoli, Sarah Rezapourdamanab, Lama Rita El Shammas, Martin L. Tomov, Emilio A. Mendiola, Vahid Serpooshan, Reza Avazmohammadi   +7 more
wiley   +1 more source