Results 271 to 280 of about 621,380 (345)

Investigation on the Substrate Specificity of Serine Protease Neuropsin by Molecular Dynamics Simulation and Marmoset Gene Atlas (MGA). [PDF]

ACS Omega
Lintuluoto M, Horioka Y, Fujiwara M, Abe M, Fukunishi Y, Tamura H, Lintuluoto JM.   +6 more
europepmc   +1 more source

Defects in Inorganic Mechanoluminescent Phosphors: Insights and Impacts

Advanced Functional Materials, EarlyView.
Mechanoluminescence is attracting more attention recently, and defect dominates mechanoluminescence performances. Investigating how defects work in the mechanoluminescence process is crucial for elucidating its complex luminescence mechanism. This review aims to emphasize the fundamental role of defects in mechanoluminescence, which offers an ...
Wenhao Li, Sheng Wu, Jing Ren, Puxian Xiong   +3 more
wiley   +1 more source

Identification of potential COVID-19 Mpro inhibitors through covalent drug docking, molecular dynamics simulation, and MMGBSA calculation. [PDF]

Sci Rep
Abadi MHHE, Bayani F, Sefidbakht Y.
europepmc   +1 more source

Fluorinated Interphase Enabled by Lithium Salt‐Driven Electrical Double‐Layer Modulation for Advanced Zinc Metal Batteries

Advanced Functional Materials, EarlyView.
This study introduces a highly soluble, reduction‐active lithium salt into conventional zinc battery electrolytes, enhancing the solvation structure and electric double layer. These modifications significantly improve the reversibility of the zinc anode and mitigate cathode material dissolution, presenting a novel approach to enhancing the performance ...
Ziwei Zhao, Pengcheng Li, Yuxuan Wu, Ziwei Chai, Hao Zhang, Ge Li   +5 more
wiley   +1 more source

Microscopic Mechanism of Asphalt Mixture Reinforced by Polyurethane and Silane Coupling Agent: A Molecular Dynamics Simulation-Based Study. [PDF]

Polymers (Basel)
Lin Z, Sima W, Gao X, Liu Y, Li J.
europepmc   +1 more source

Bimetallic Nanoparticles as Cocatalysts for Photocatalytic Hydrogen Production

Advanced Functional Materials, EarlyView.
Recent developments have introduced bimetallic nanoparticles as effective cocatalysts for photocatalytic systems. This review explores the rapidly expanding research on bimetallic cocatalysts for photocatalytic production of hydrogen, emphasizing the creation of carrier‐selective contacts, localized surface plasmon resonance effects, methodologies for ...
Yufen Chen, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Jordi Llorca, Lluís Soler   +4 more
wiley   +1 more source

A study on the cellular adhesion properties of a hybrid scaffold for vascular tissue engineering through molecular dynamics simulation. [PDF]

Sci Rep
Shams F, Jamshidian M, Shaygani H, Maleki S, Soltani M, Shamloo A.   +5 more
europepmc   +1 more source

Bridging Theory and Experiment: Machine Learning Potential‐Driven Insights into pH‐Dependent CO₂ Reduction on Sn‐Based Catalysts

Advanced Functional Materials, EarlyView.
Machine learning potential (MLP) enables large‐scale molecular dynamics (MD) simulations, uncovering dynamic surface reconstruction of SnO₂ and SnS₂ under CO₂ reduction reaction condition. The negative dipole moments upon *OCHO adsorption are the primary factors driving the leftward shift of the volcano plot.
Yuhang Wang, Zelin Wu, Yingfang Jiang, Di Zhang, Qiang Wang, Congwei Wang, Huihui Li, Xue Jia, Jun Fan, Hao Li   +9 more
wiley   +1 more source

Insights into Binding Mechanisms of Potential Inhibitors Targeting PCSK9 Protein via Molecular Dynamics Simulation and Free Energy Calculation. [PDF]

Molecules
Wu X, Zhu X, Fang M, Qi F, Yin Z, Zhang JZH, Luo S, Zhu T, Gao Y.   +8 more
europepmc   +1 more source