Results 311 to 320 of about 1,994,057 (402)

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies. [PDF]

PLoS One
Rauf A, Ajaj R, Akram Z, Khan M, Wadood A, Zulfat M, Shah ZA, Alamri AS, Alsanie WF, Alhomrani M, Hussain H, Formanowicz D.   +11 more
europepmc   +1 more source

Tailoring the Microstructure of B‐Cation Octahedra in Halide Double Perovskites for Efficient Selective CO2‐to‐CO Photoreduction

Advanced Functional Materials, EarlyView.
The thermodynamic obstacle of CO2‐to‐CO conversion over metal halide perovskite photocatalysts is addressed by modulating the local electronic structure. A 13‐fold improvement in selective CO2 photoreduction to CO is achieved, with ≈100% selectivity.
Chunhua Wang, Wenjing Shen, Zhirun Xie, Yannan Wang, Yang Ding, Ning Han, Michael K.H. Leung, Biao Liu, Zhi Zhu, Yun Hau Ng   +9 more
wiley   +1 more source

Identification biomarkers and therapeutic targets of disulfidptosis-related in rheumatoid arthritis via bioinformatics, molecular dynamics simulation, and experimental validation. [PDF]

Sci Rep
Xu B, Zhang HL, Shen B, Wu JM, Shi MT, Li XD, Guo Q.   +6 more
europepmc   +1 more source

Tuning the Hydrogen Bond Network Inside the Helmholtz Plane for Industrial Hydrogen Evolution

Advanced Functional Materials, EarlyView.
The hydrogen bond network within the Helmholtz plane, a key component affecting the hydrogen evolution kinetics, remains far from having a consensus owing to the lack of fundamental understanding. Herein, it is discovered that the introduction of the atomic electric field generated by the weak Ru─Ga bonds can further improve the proportion of 4 ...
Xinyu Chen, Bianjing Sun, Qun Song, Zengbin Wang, Chenchen Qin, Muhammad Amjad Majeed, Chuntao Chen, Dongping Sun, Kai Zhang, Ming Zhao   +9 more
wiley   +1 more source

Molecular Dynamics Simulation Reveal the Structure-Activity Relationships of Kainoid Synthases. [PDF]

Mar Drugs
Fan Z, Li X, Jiang R, Li J, Cao F, Sun M, Wang L.   +6 more
europepmc   +1 more source

Vat Photopolymerization of High Molecular Weight Polymer Latexes with Pseudothermoplastic Properties for Recyclability

Advanced Functional Materials, EarlyView.
A photocurable latex system enables high‐resolution vat photopolymerization of water‐dispersed thermoplastics, yielding pseudothermoplastic materials with recyclability. The formulation permits precise control over mechanical properties and supports reprocessing through conventional and extrusion‐based methods. Compatibility with two‐photon 3D printing
Jon Ayestaran, Xabier Lopez de Pariza, Fernando Vidal, Clara Vazquez‐Martel, Alodi Pascal, Siwei Yu, Miren Aguirre, Alshakim Nelson, Jose R. Leiza, Eva Blasco, Timothy E. Long, Robert Aguirresarobe, Haritz Sardon   +12 more
wiley   +1 more source

A new method based on binary mixture concept for prediction of ionic liquids critical properties using molecular dynamics simulation. [PDF]

Sci Rep
Mohebbi A, Jayhani Z, Dorrani H, Bagheri H.   +3 more
europepmc   +1 more source

Ultrasoft Iontronics: Stretchable Diodes Enabled by Ionically Conductive Bottlebrush Elastomers

Advanced Functional Materials, EarlyView.
This work introduces a solvent‐free, ultrasoft, and stretchable ionic diode based on oppositely charged bottlebrush elastomers (BBEs). The BBE diode exhibits an ultralow Young's modulus (<23 kPa), a high rectification ratio of 46, and stretchability over 400%.
Xia Wu, Pengfei Xu, Zefang Zhang, Qi Yang, Xi Huang, Peng Pan, Xinyu Liu   +6 more
wiley   +1 more source

Molecular dynamics simulation and docking studies reveals inhibition of NF-kB signaling as a promising therapeutic drug target for reduction in cytokines storms. [PDF]

Sci Rep
Kumar A, Bharadwaj T, Muthuraj L, Kumar J, Kumar P, Lalitha R, Sigamani G, Ahmad S, Bhanu P, Pathak RK, Uttarkar A, Niranjan V, Mishra V.   +12 more
europepmc   +1 more source

Magnetically Guided Mechanoactive Mineralization Scaffolds for Enhanced Bone Regeneration

Advanced Functional Materials, EarlyView.
A 3D‐printed ‘rebar‐concrete’ inspired scaffold (PGS‐P@MGel) synergizes spontaneous biomineralization with magneto‐mechanical stimulation through PDA@Fe3O4‐embedded hydrogel. This dual biointerface activates Piezo1/β‐catenin/YAP mechanotransduction axis, enhancing BMSCs osteogenesis and angiogenesis simultaneously.
Xuran Guo, Zaijin Tao, Zhenzhen Dai, Yinghua Gao, Chengzhen Chu, Cunyi Fan, Shen Liu, Xin Ma, Fangchun Jin, Zhengwei You, Jia Jiang   +10 more
wiley   +1 more source