Results 161 to 170 of about 603,627 (298)

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

Shape‐Controlled Guanine Self‐Assemblies for Stable and Fast‐Ion Solid–Electrolyte Interphases in Sustainable Li Metal Batteries

Advanced Functional Materials, EarlyView.
The shape of guanine self‐assemblies is tuned by introducing alkyl (G8), fluoroalkyl (G8f), and oligoether (G8g) side chains into the G moiety. The scanning tunneling microscopy results and calculations show that the presence and type of the side chain strongly affect the G self‐assembly network.
So‐Huei Kang, So‐Dam Sohn, Kyung Min Lee, Seok‐Kyu Cho, Byongkyu Lee, Ji Eun Lee, Sang‐Young Lee, Sang Kyu Kwak, Hyung‐Joon Shin, Changduk Yang   +9 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

Single‐ and Dual‐Atom Configurations in Atomically Dispersed Catalysts for Lithium–Sulfur Batteries

Advanced Functional Materials, EarlyView.
Single‐atom and dual‐atom‐based atomically dispersed catalysts (ADCs) effectively address the shuttle effect and sluggish redox kinetics in Li–S batteries. With nearly 100% atomic utilization and tunable coordination environments, ADCs enhance LiPSs adsorption, lower conversion barriers, and accelerate sulfur redox reactions.
Haoyang Xu, Zhenfeng Li, Yue Fei, Ali Mohammadi, Ge Li   +4 more
wiley   +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

Structure Formation in Butterfly Scales: Interplay of Genetic Control, Mechanical Instabilities, and Dynamic Material Properties

Advanced Functional Materials, EarlyView.
Butterfly wing scales are intricate cuticular functional nanosctructures. This perspective suggests that spatially varying material properties, cytoskeletal constraints, and growth‐driven mechanical instabilities shape the resulting nanoscale architectures created from single cells.
Anupama Prakash, Victoria Lloyd, Yi Yang, Anna‐Lee Jessop, Anthony McDougal, Primož Pirih, Guillaume Duclos, Andrew Parnell, Mathias Kolle, Nicola J. Nadeau, Bodo D. Wilts   +10 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

Statistically Resolving Thickness‐Dependent Electrical Characteristics in Multilayer‐MoS2 Transistors

Advanced Functional Materials, EarlyView.
A large number of MoS2 flakes were screened to obtain high‐quality flakes based on optical intensities in R, G, and B channel images. The flakes were classified from Level 1 to 6 based on optical intensities in the R, G, and B channel images. Low‐quality flake exhibited wrinkled, folded, or overlapped features, while high‐quality displayed a neat ...
Sanghyun Lee, Sumin Hong, Minho Park, Seongju Kim, Sanghoon Baek, Seonguk Yang, Chang‐Soo Lee, Sang‐Hoon Bae, Joonki Suh, Yongwoo Lee, Haksoon Jung, Jimin Kwon   +11 more
wiley   +1 more source

Microheterogeneity in Liquid Water Associated with Hydrogen-Bond Cooperativity-IR Spectroscopic and MD Simulation Study of Temperature Effect. [PDF]

Int J Mol Sci
Filipczak P, Kozanecki M, Szala-Rearick J, Swiatla-Wojcik D.   +3 more
europepmc   +1 more source

Robust Polymer Hydrogels Improve Electric‐Fish‐Inspired Batteries

Advanced Functional Materials, EarlyView.
ABSTRACT Electric‐fish‐inspired hydrogel batteries based on ion‐concentration gradients offer an attractive route to soft power sources; however, the poor mechanical properties of existing hydrogels limit device assembly and performance. Here, we report poly(ethylene glycol) methyl ether acrylate hydrogels that enable ion‐gradient batteries composed of
Nick Zahnd, Satyajit Das, John Marc C. Puguan, Carolina Pierucci, Michael Mayer, Christoph Weder   +5 more
wiley   +1 more source