Results 211 to 220 of about 2,570,021 (252)

FlowDock: A unified flow-based framework for flexible protein-ligand docking and binding affinity prediction. [PDF]

Acta Pharm Sin B
Li J, Lu R, Tan Y, Liang P, Liu B, Gu S, Liu H, Yao X.   +7 more
europepmc   +1 more source

Nitride MXenes Beyond Carbides: Bridging the Gap Between Computational Prediction and Experimental Realization

Advanced Functional Materials, EarlyView.
Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley   +1 more source

Accurate and Generalizable Protein-Ligand Binding Affinity Prediction With Geometric Deep Learning. [PDF]

IEEE Open J Eng Med Biol
Li K, Xiao X, Zhong Z, Yang G.
europepmc   +1 more source

Bioinspired Hydrogels with Broadly Programmable Mechanics for Soft‐Tissue Interfaces

Advanced Functional Materials, EarlyView.
Sea cucumber‐inspired gelatin hydrogels are formed by directional freezing and mechanically programmed through subsequent ionic treatment. Multiscale characterization and modeling link ion‐regulated chain interactions to directional load transfer within the aligned hierarchical architecture.
Youchao Teng, TzuChun Chung, Katpady Akhil Tantry, Siyu Wu, Jing Tian, Yunqi Cui, Lanyu Li, Yongzan Zhou, Zhilei Zhang, Zhe Su, Gaili Cao, Kun‐Wei Yeh, Ruipeng Li, Xianghui Xiao, Adam F. G. Leontowich, Yuan‐Yu Hsueh, Zhao Pan, Kam C. Tam, Badri Narayanan, Song Li, Yimin. A. Wu   +20 more
wiley   +1 more source

Multimodal Learning of Protein-Protein Interactions for Accurate Binding Affinity Prediction. [PDF]

ACS Omega
Mo J, Guo J, Duan H.
europepmc   +1 more source

Defect‐Free Transfer Principles for Scalable, Thin Garnet‐Based Hybrid Solid Electrolytes in Solid‐State Batteries

Advanced Functional Materials, EarlyView.
Defect‐free transfer principles enable scalable fabrication of 15 µm‐thin garnet‐based hybrid solid electrolytes. Hansen solubility parameters correlate interfacial compatibility with coating, transfer, and impregnation behavior, guiding rational selection of slurry/substrate, binder/substrate, and binder/polymer electrolyte combinations.
Seul Gi Chu, Myeong Hwan Lee, Jungdon Suk, Seung‐Wan Song, Hye Min Ryu, Halim Kang, Jusung Han, Myung‐Soo Park, Yongku Kang   +8 more
wiley   +1 more source

A multiscale, Bayesian inference approach to augment mechanistic models of cell signaling with machine-learning predictions of binding affinity. [PDF]

PLoS Comput Biol
Huber HA, Finley SD.
europepmc   +1 more source

Particle‐Level ZrO2 Atomic Layer Deposition Enables Fast‐Cycling and Long‐Life Graphite Cathodes for Dual‐Ion Batteries

Advanced Functional Materials, EarlyView.
A spatial location of atomic layer deposition (ALD)‐derived ZrO2 coatings is demonstrated to be a critical design parameter for stabilizing graphite cathodes in DIBs. Direct particle‐level ALD (PALD) screening of representative metal oxides identified ZrO2 as the coating that provides the most favorable balance of high‐rate capability and interfacial ...
Jieun Kang, Sung Eun Jo, Yunah Ji, Dongjoo Kim, Sungho Kim, Jaegeon Ryu, Jihwan An, Soojin Park   +7 more
wiley   +1 more source

MGF-DTA: A Multi-Granularity Fusion Model for Drug-Target Binding Affinity Prediction. [PDF]

Int J Mol Sci
Ni Z, Wei B, Zeng Y.
europepmc   +1 more source

Engineering a Fluorinated AlPO4 Interface: Toward High Initial Coulombic Efficiency and Stable Oxygen Redox in Li‐Rich Layered Oxide Cathodes

Advanced Functional Materials, EarlyView.
We report a chemically incorporated fluorinated AlPO4 (AlPO4‐F) architecture that functions as a multifunctional “interfacial fortress” for Li‐rich layered oxides (LLOs). By modulating the surface potential to –32.16 mV, this architecture enriches Li+ concentration and repels detrimental electrolyte anions.
Hojun Moon, Harim Jeong, Younghwon Kim, Buseong Kim, Geunhyeong Kim, Suyeon Lee, Jeongjin Lee, Joonwoo Kim, Jemin Lee, Youngsoo Kim, Young‐Il Kim, Dae Won Cho, Jeeyoung Yoo, Misook Kang   +13 more
wiley   +1 more source