Results 191 to 200 of about 169,382 (267)

In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation. [PDF]

PLoS One
Alanzi A, Moussa AY, Mothana RA, Abbas M, Ali I.   +4 more
europepmc   +1 more source

Crystal Growth Engineering for Dendrite‐Free Zinc Metal Plating

Advanced Materials, EarlyView.
This research employed the rare‐earth ion dysprosium (Dy) to modulate aqueous zinc (Zn) metal plating. Integrated multiscale experiments and computational modeling unveiled the preferential adsorption of Dy on specific crystal facets, which activated screw dislocation‐driven Zn growth.
Guifang Zeng, Sharona Horta, Qing Sun, Malik Dilshad Khan, Maria Ibáñez, Yuhang Han, Shang Wang, Longqiu Li, Lijie Ci, Yanhong Tian, Andreu Cabot   +10 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

Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents. [PDF]

BMC Chem
Panigrahi D, Sahu SK.
europepmc   +1 more source

A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments

Advanced Materials, EarlyView.
The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal, Martin Irizar, Longfeng Huang, Mamun Sarker, Mustafa A. Ashoush, Zakaria M. Abd El‐Fattah, Johannes Barth, Frederik Schiller, Afaf El‐Sayed, Fei Gao, Dimas G. de Oteyza, Alexander Sinitskii, Aran Garcia‐Lekue, Martina Corso, Ignacio Piquero‐Zulaica   +14 more
wiley   +1 more source

Improving the thermostability of Pseudoalteromonas Porphyrae κ-carrageenase by rational design and MD simulation. [PDF]

AMB Express
Sang Y, Huang X, Li H, Hong T, Zheng M, Li Z, Jiang Z, Ni H, Li Q, Zhu Y.   +9 more
europepmc   +1 more source

Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics

Advanced Materials, EarlyView.
The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades, Pedro Hidalgo, David Maestre, Ruth Martínez‐Casado, Emilio Nogales, Beatriz Rodríguez, G. Cristian Vásquez, Bianchi Méndez   +7 more
wiley   +1 more source

Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation. [PDF]

PLoS One
Alanzi AR, A Z A, Alhazzani K.
europepmc   +1 more source

POM‐Based Water Splitting Catalyst Under Acid Conditions Driven by Its Assembly on Carbon Nanotubes

Advanced Materials, EarlyView.
A newly‐engineered POM‐based electrocatalyst incorporating non‐innocent counter cations exhibits fast kinetics for either the OER or HER under strongly acidic conditions (1 m H2SO4), depending on whether it is assembled on carbon nanotubes (1@CNT) or physically mixed with them (1/CNT). In water‐splitting tests using a two‐electrode setup, these systems
Eugenia P. Quirós‐Díez, Melanie Guillén‐Soler, Carlos Herreros‐Lucas, Alejandro López‐Moreno, José Manuel Vila‐Fungueiriño, Antonio Luis Llamas‐Saiz, Karol Strutyński, Manuel Melle‐Franco, María del Carmen Giménez‐López   +8 more
wiley   +1 more source

Molecular Interactions between Ionic Liquid Lubricants and Silica Surfaces: An MD Simulation Study. [PDF]

J Phys Chem B
Donato MT, Colaço R, Branco LC, Saramago B, Canongia Lopes JN, Shimizu K, Freitas AA.   +6 more
europepmc   +1 more source