Results 141 to 150 of about 6,542,741 (296)

MD Simulation Reveals a Trimerization-Enhanced Interaction of CD137L with CD137. [PDF]

Int J Mol Sci
Wang H, Wu J, Fang Y, Li Q.
europepmc   +1 more source

Toward Scalable Solutions for Silver‐Based Gas Diffusion Electrode Fabrication for the Electrochemical Conversion of CO2 – A Perspective

Advanced Functional Materials, EarlyView.
In this study, the preparation techniques for silver‐based gas diffusion electrodes used for the electrochemical reduction of carbon dioxide (eCO2R) are systematically reviewed and compared with respect to their scalability. In addition, physics‐based and data‐driven modeling approaches are discussed, and a perspective is given on how modeling can aid ...
Simon Emken, K. Ashoke Raman, Alexander Bauer, Violeta Karyofylli, Eva Jodat, André Karl, Rüdiger‐A. Eichel   +6 more
wiley   +1 more source

Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors. [PDF]

PLoS One
Noumi E, Snoussi M, Bouali N, Alshammari MM, Altayb HN, Afzal M, De Feo V.   +6 more
europepmc   +1 more source

Geometry‐Dependent Adhesion in Transparent Monodomain Liquid Crystal Elastomers

Advanced Functional Materials, EarlyView.
Liquid Crystal Elastomers (LCEs) are emerging as exciting pressure‐sensitive adhesives. We examine adhesion in chemically identical elastomer films, exploring the influence of geometry (director orientation) and phase (nematic or isotropic). We demonstrate the potential of these aligned films as transparent, tunable, broad‐temperature‐range smart ...
Aidan Street, Devesh Mistry, Johan Mattsson, Helen F. Gleeson   +3 more
wiley   +1 more source

The Investigation of Interlayer Water on the Drying Deformation of C-S-H: An ANN-Assisted MD Simulation Approach. [PDF]

ACS Omega
Ouyang Y, Ma R, Zhao Z, Song Y, Zhang T, Shi T.   +5 more
europepmc   +1 more source

Biobased Bionic Spider Silk via Electrostatic Complexation for Simultaneously Harvesting Atmospheric Water and Triboelectric Energy

Advanced Functional Materials, EarlyView.
Bio‐based bionic spider silk and spider web are first prepared using polyelectrolyte complexation technique for the simultaneous harvesting of water and triboelectric energy. The advantage of this process lies on entirely bio‐based materials, fully green water‐processable procedures, extremely high production rate (99.36%), excellent fog harvesting ...
Qin Chen, Araz Rajabi‐Abhari, Tongtong Fu, Haonan Zhang, Siqi Huan, Liang Chen, Jinchao Li, Cheng Hao, Yaping Zhang, Ning Yan   +9 more
wiley   +1 more source

Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I2: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors. [PDF]

PLoS One
Karim MG, Mehrdad M, Gheidari D, Gheidari NZ.   +3 more
europepmc   +1 more source

Control of Polarization and Polar Helicity in BiFeO3 by Epitaxial Strain and Interfacial Chemistry

Advanced Functional Materials, EarlyView.
In BiFeO3 thin films, the interplay of interfacial chemistry, electrostatics, and epitaxial strain is engineered to stabilize homohelicity in polarization textures at the domain scale. The synergistic use of a Bi2O2‐terminated Aurivillius buffer layer and a highly anisotropic compressive epitaxial strain offers new routes to control the polar‐texture ...
Elzbieta Gradauskaite, Lilia Huynh, Natascha Gray, Quintin N. Meier, Marta D. Rossell, Morgan Trassin   +5 more
wiley   +1 more source

Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes

Frontiers in Chemistry, 2021
Kshatresh Dutta Dubey, Binju Wang, Yubing Si, Syed Tarique Moin   +3 more
doaj   +1 more source

Synthesis of thiazoloquinolinone derivatives: molecular docking, MD simulation, and pharmacological evaluation as VEGFR-2 inhibitors. [PDF]

BMC Chem
Amiri Z, Bayat M, Gheidari D.
europepmc   +1 more source