Results 201 to 210 of about 603,627 (298)

Structural heterogeneity and dynamics in the apical stem loop of s2m from SARS-CoV-2 Delta by an integrative NMR spectroscopy and MD simulation approach. [PDF]

Nucleic Acids Res
Wirtz Martin MA, Makowski JA, Matzel T, Kensinger AH, Herr A, Richter C, Jonker HRA, Wacker A, Evanseck JD, Schwalbe H.   +9 more
europepmc   +1 more source

Selenium‐Incorporated Polymerized Nonfullerene Acceptors/SWCNT Composites with Polymer‐Assisted n‐Doping for High‐Performance Organic Thermoelectrics

Advanced Functional Materials, EarlyView.
Selenium‐incorporated polymerized nonfullerene acceptor PCB2Se forms a strong supramolecular complex with SWCNTs, enabling a record‐high zT of 0.29. Sequential N‐DMBI doping, mediated through a polymer‐assisted electron‐transfer pathway, successfully converts the PCB2Se/SWCNT composite into an efficient n‐type material with an impressive power factor ...
Chi‐Chun Tseng, Che‐An Chou, Chi Chang, Li‐Lun Yeh, Chien‐Yi Ku, Jhih‐Min Lin, Shih‐Huang Tung, Cheng‐Liang Liu, Yen‐Ju Cheng   +8 more
wiley   +1 more source

Synthesis, Cytotoxic Activity, Antiquorum Sensing Effect, Docking and Md Simulation of Novel 1,3-Disubstituted 2-Mercapto-1H-Benzo[D]Imidazolium Chlorides. [PDF]

J Biochem Mol Toxicol
Mavvaji M, Muhammed MT, Onem E, Aslan HG, Alhag SK, Akkoc S.   +5 more
europepmc   +1 more source

MXene/PEDOT Functional Coatings on Flexible Microelectrode Arrays for Multianalyte In Vivo Neurochemical Sensing and Electrophysiology

Advanced Functional Materials, EarlyView.
A MXene/PEDOT coating enables multimodal functionality and dual‐analyte detection of dopamine and serotonin in flexible microelectrode arrays while enhancing electrophysiological recording quality. The anti‐fouling, low‐impedance interface overcomes key limitations of conventional coatings, providing a robust and versatile platform to investigate the ...
Ilaria Gatti, Karamullah Eisawi, Umisha Siwakoti, Greyson Jadwin, Ashmita Sigdel, Michela Chiappalone, Deepak Kumbhare, Michael Naguib, Elisa Castagnola   +8 more
wiley   +1 more source

Integrated virtual screening and MD simulation study to discover potential inhibitors of mycobacterial electron transfer flavoprotein oxidoreductase. [PDF]

PLoS One
Arshad K, Salim J, Talat MA, Ashraf A, Kanwal N.   +4 more
europepmc   +1 more source

Unlocking Multi‐Valley Energy Pockets and Interface‐Induced Phonon Filtering in InSb Thermoelectrics by Reaction‐Driven Interface Engineering

Advanced Functional Materials, EarlyView.
InSb, a narrow‐bandgap semiconductor with high carrier mobility, is promising for thermoelectric energy conversion but suffers from high lattice thermal conductivity and strong bipolar conduction. Here, in situ interface engineering using Co2O3 nanoprecursors forms hierarchical CoSbx/In2O3/CoSb3 heterostructures that enhance phonon scattering and ...
Jiwu Xin, Xiao Yang, Xiao‐Lei Shi, Chengyun Xu, Xi Ling, Pengyu Zhang, Jinfeng Dong, Yong Du, Haisheng Chen, Ting Zhang, Zhi‐Gang Chen   +10 more
wiley   +1 more source

Identification of novel PAD2 inhibitors using pharmacophore-based virtual screening, molecular docking, and MD simulation studies. [PDF]

Sci Rep
Jha P, Rajoria P, Poonia P, Chopra M.
europepmc   +1 more source

Engineering Intelligent Graphene Oxide‐Cellulose Membranes: Suppressing Thermal Runaway for a Safer Aqueous Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
A novel thermos‐responsive hydroxypropyl cellulose/graphene oxide (HPC/GO) composite membrane is fabricated for reversible temperature‐gated ion transport in aqueous zinc‐ion batteries. Enabled by LCST‐driven structural transition, unimpeded ion diffusion at room temperature delivers high capacity, while elevated temperature suppresses transport; full ...
Xueli Bi, Kou Yang, Shushen Zheng, Juncheng Wang, Meng Li, Zhenzhen Wu, Yulin Zhong, Daria V. Andreeva, Kostya S. Novoselov, Shanqing Zhang   +9 more
wiley   +1 more source

Screening Enamine Fragments Library in the Quest for Novel SOS2 Inhibitors: Pharmacophore Modelling, Molecular Docking, MMGBSA Calculations, and MD Simulation.

J Pharm Bioallied Sci
Alzain AA, Almogaddam MA, Makki AA, Edris A, Mohamed HM, Ehaimir SY, Mohamed SGA, Taher Felemban SA, Hammad Alshammari WH, Mohamed GA, Ibrahim SRM.   +10 more
europepmc   +1 more source

6-Bromo quinazoline derivatives as cytotoxic agents: design, synthesis, molecular docking and MD simulation. [PDF]

BMC Chem
Emami L, Hassani M, Mardaneh P, Zare F, Saeedi M, Emami M, Khabnadideh S, Sadeghian S.   +7 more
europepmc   +1 more source