Results 101 to 110 of about 1,548 (255)

Multiscale Modelling of the Electrocatalysis of Microenzymes: Insights Into the Performance of Microperoxidase at an Aqueous/Graphene Interface and Their Exploitation to Improve Performance

Advanced Science, EarlyView.
A novel multiscale MD/DFT framework to elucidate microenzyme adsorption and electron transfer is reported. This method reveals distinct configurations for microperoxidase‐11 on graphene and those best suited for electron transfer. Rate constants align with the limited experimental data, establishing this framework as a tool for optimizing microenzyme ...
Milan Mijajlovic, Cheng Hu, Yuhui Sun, Matthew J. Penna, Meisam V. Kiamahalleh, Wenrong Yang, Mark J. Biggs   +6 more
wiley   +1 more source

A Closed‐Loop Framework for Inverse Design: Dynamic Training and Intelligent Optimization for Heterostructured Materials

Advanced Science, EarlyView.
To accelerate the inverse design of heterostructured metal matrix composites, a closed‐loop scientific machine learning framework integrates continual learning prediction with NSGA‐II‐PMCP optimization. The framework maps microstructural descriptors to strength, toughness, and modulus, expands high‐quality Pareto solutions, and guides experimentally ...
Zhiyan Zhong, Xueru Zheng, Xiao Zhou, Zhengheng Tao, Wan Han, Jingyi Pan, Dian Wu, Ning Gao, Lei Liu, Zhongyang Wang, Fanchao Meng, Tongxiang Fan   +11 more
wiley   +1 more source

Automation and Active Learning for the Multi‐Objective Optimization of Antibody Formulations

Advanced Science, EarlyView.
Successful antibody formulation necessitates balancing factors such as thermal stability, colloidal stability, and viscosity across a vast excipient design space. This work integrates robotic liquid handling, high‐throughput biophysical characterization, and multi‐objective Bayesian optimization in an iterative closed‐loop Design‐Build‐Test‐Learn cycle.
D. Christopher Radford, Matthew Tamasi, Elena Di Mare, Adam J. Gormley   +3 more
wiley   +1 more source

DDSurfer: A Weakly‐Supervised Dual‐Stream Deep Learning Framework for Cortical Surface Reconstruction From Diffusion MRI

Advanced Science, EarlyView.
DDSurfer reconstructs cortical surfaces directly from diffusion MRI without requiring T1‐weighted scans. By fusing complementary microstructural features and learning diffeomorphic deformations, it efficiently generates accurate white matter and pial surfaces, improving geometric fidelity and morphometric reliability across datasets for robust surface ...
Chengjin Li, Wei Zhang, Xi Zhu, Yuqian Chen, Nir A. Sochen, Jarrett Rushmore, Carl‐Fredrik Westin, Yogesh Rathi, Lauren J. O'Donnell, Ofer Pasternak, Fan Zhang   +10 more
wiley   +1 more source

Gap‐Free Information Transfer in 4D‐STEM via Fusion of Complementary Scattering Channels

Advanced Science, EarlyView.
Fused Full‐Field STEM (FF‐STEM) is introduced as a 4D‐STEM imaging modality that combines direct ptychography with tilt‐corrected dark‐field reconstruction in a single acquisition. Fourier‐space fusion using Wiener‐type spectral weighting closes the low‐frequency contrast gap inherent to bright‐field methods, delivering gap‐free, dose‐efficient, near ...
Shengbo You, Georgios Varnavides, Sagar Khavnekar, Nikita Palatkin, Sihan Shao, Mingjian Wu, Daniel Stroppa, Darya Chernikova, Baixu Zhu, Ricardo Egoavil, Stefano Vespucci, Dileep Krishnan, Xingchen Ye, Florian K. M. Schur, Erdmann Spiecker, Philipp Pelz   +15 more
wiley   +1 more source

A Phosphorylation‐Induced Micellization Switch in the Low‐Complexity Domain of TDP‐43

Advanced Science, EarlyView.
Phosphorylation of TAR DNA‐binding protein's 43 kDa (TDP‐43) low‐complexity domain by casein kinase 1 delta (CK1δ) acts as a molecular switch, redirecting its self‐assembly from macroscopic phase separation toward finite‐sized, spherical block‐copolymer micelles of ∼30 nm.
Rodrigo F. Dillenburg, Anastasia Lopatina, Hao Ruan, Tom Scheidt, Simone Mosna, Emre Pekbilir, Julia Bieber, Frank Schäfer‐Depoix, Katharina Landfester, Carla Schmidt, Martin M. Möckel, Svenja Morsbach, Friederike Schmid, Dorothee Dormann, Lukas Stelzl, Martin Girard, Edward A. Lemke   +16 more
wiley   +1 more source

On Tempered (κ, ψ)-Hilfer Fractional Boundary Value Problems

Pan-American Journal of Mathematics
Our research is primarily focused on applying the tempered (κ, ψ)-fractional operators to investigate the existence, uniqueness, and κ-Mittag-Leffler-Ulam-Hyers stability of a specific class of boundary value problems involving implicit nonlinear ...
Abdelkrim Salim, Jamal Eddine Lazreg, Mouffak Benchohra   +2 more
doaj   +1 more source

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

Advanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen, Bapan Biswas, Apinya Ngoipala, Julia Wiktor, Ujjwal Pal, Shalini Singh   +5 more
wiley   +1 more source

Agent‐Based Simulations of Lung Tumor Evolution Suggest That Ongoing Cell Competition Drives Realistic Clonal Expansions

Advanced Science, EarlyView.
Computational simulations of tumor evolution are increasingly used to infer the rules underlying cancer growth, with the goal of one day recommending tailored treatments. Here we show that the properties of lung cancer sequencing data are best replicated by a model which assumes that cells compete both to proliferate and survive. ABSTRACT Computational
Helena Coggan, James R. M. Black, Carlos Martínez‐Ruiz, Kristiana Grigoriadis, Jasmin Fisher, Nicholas McGranahan   +5 more
wiley   +1 more source

Computation and Structure‐Guided Arginine Scanning Engineers a Hyperactive AP Endonuclease for Multiplex Viral RNA Sensing

Advanced Science, EarlyView.
Computational and structure‐guided arginine scanning rewires the DNA‐binding interface of APE1 to create APE1‐Evo, a hyperactive yet specific AP endonuclease. Integrated into the NAPTUNE‐V2.0 cascade, APE1‐Evo enables amplification‐free, multiplex viral RNA sensing for dengue virus and influenza A/B, highlighting a general strategy for engineering ...
Junlan Wang, Ting Wu, Feizuo Wang, Boyang Wang, Xin Yu Wong, Senfeng Zhang, Shengsheng Ma, Yao Liu, Fangyao Yao, Zhifeng Zeng, Siyuan Yang, Kunming Liu, Qi Wang, Yilong Wang, Yunxiang Zang, Xiaolong Wang, Xingxu Huang, Shao Li, Quanquan Ji, Tao Hu, Chunyi Hu   +20 more
wiley   +1 more source