Results 241 to 250 of about 3,784,520 (317)

Drugs repurposed against morphine and heroin dependence: molecular docking, DFT, MM-GBSA-based MD simulation studies. [PDF]

In Silico Pharmacol
Malik JA, Wani MA, Dar MO, Garg P, Agrewala JN.   +4 more
europepmc   +1 more source

Rational Tuning of Hygroscopic Oscillation of Stacked Nanoflake Assemblies for Continuous Ambient Energy Harvesting

Advanced Materials, EarlyView.
Stacked nanoflake assembly (SNA) membranes can oscillate autonomously, offering opportunities for soft actuation and energy harvesting. This work uncovers the physical mechanism behind the sustained oscillation of SNA membranes in gradient humidity and identifies three governing dimensionless parameters, enabling rational design for optimizing SNA ...
Zijing Zhang, Jimin Fu, Gesa Zhang, Zhihua Liang, Boxun Zhang, Haimin Yao   +5 more
wiley   +1 more source

Molecular Dynamics (MD) Simulation of GPR87-LPA Binding: Therapeutic Implications for Targeted Cancer Treatment. [PDF]

Anticancer Agents Med Chem
Rani M, Sharma AK, Nischal A, Khattri S, Sahoo GC, Singh RK.   +5 more
europepmc   +1 more source

Autonomous Folding of Soft Matter From Living Polymers

Advanced Materials, EarlyView.
Origami structures are endowed with “living” polymer creases that grow, remodel, and stiffen in response to nutrient solutions. This post‐fabrication growth enables autonomous folding, iterative regrowth, and mechanical tuning involving origami assemblies, such as cranes, Miura‐ori tessellations, rigid and non‐rigid square‐twist patterns, establishing ...
Jiahe Huang, Tuo Zhao, Shixi Zang, Deep Malu, Huajian Ji, Glaucio H. Paulino, Yuhang Hu   +6 more
wiley   +1 more source

Effect of physical properties of liquid phase by MD simulation on NaCl separation behavior during the phase transition of molten salt chloride slag. [PDF]

Sci Rep
Guo Y, Wen Y, Chen F, Zheng Y, Wang S, Yang L, Zhang M.   +6 more
europepmc   +1 more source

Above Room Temperature Ferroelectricity in Epitaxially Strained KTaO3

Advanced Materials, EarlyView.
Through precise epitaxial engineering, the cubic and paraelectric KTaO3${\rm KTaO}_3$ is transformed into a robust ferroelectric. By leveraging lattice‐mismatched substrates to apply controlled epitaxial strain, a stable ferroelectric ground‐state is achieved with a transition temperature as high as 475 K, establishing KTaO3${\rm KTaO}_3$ as a highly ...
Tobias Schwaigert, Salva Salmani‐Rezaie, Sankalpa Hazra, Utkarsh Saha, Maya Ramesh, Aiden Ross, Betül Pamuk, Long‐Qing Chen, David A. Muller, Darrell G. Schlom, Venkatraman Gopalan, Kaveh Ahadi   +11 more
wiley   +1 more source

Repurposing terfenadine and domperidone for inhibition of apoptotic gene association in colorectal cancer: A system pharmacology approach integrated with molecular docking, MD simulations, and post-MD simulation analysis. [PDF]

Bioinform Biol Insights
C P, S H, Kurmi SPC, Patra BR, Esther VA, Yadav CK, Biradar MS, Thapa S.   +7 more
europepmc   +1 more source

Gold‐Stabilized Copper Enables Anodic Hydrogen Evolution for Ultralow‐Voltage CO‐to‐Ethylene Electrolysis

Advanced Materials, EarlyView.
Gold‐stabilized copper suppresses hydroxide‐driven deactivation during anodic hydrogen evolution from furfural. Pairing this low‐potential anode with CO‐to‐ethylene electroreduction enables sub‐1 V operation at 400 mA cm−2, high single‐pass CO conversion, and co‐production of ethylene, furoic acid, and a separate hydrogen stream.
Sungjin Park, Hengzhou Liu, Heejong Shin, Hafiz Ghulam Abbas, Loann Bonnenfant, Ke Xie, Hyeon Seok Lee, Fatemeh Arabyarmohammadi, Jianan Erick Huang, Panos Papangelakis, Peiying Wang, Ali Shayesteh Zeraati, Jiheon Kim, Roham Dorakhan, David Sinton, Xiaopeng Liu, Wenzhen Li, Byoung‐hoon Lee, Edward H. Sargent   +18 more
wiley   +1 more source

Electrocatalyst/Semiconductor Interfaces in Photoelectrocatalysts: Mechanistic Analysis of the Impact of Nanoparticle Electrocatalyst Coverage on Performance

Advanced Materials, EarlyView.
Reducing Ni nanoparticle coverage on n‐Si photoanodes enhances photovoltage by promoting thicker interfacial SiOx formation during photoelectrochemical oxygen evolution reaction (OER). Experiments, analytical modeling, and finite‐element simulations reveal that coverage‐dependent chemical interface evolution, rather than geometric effects alone ...
Aarti Mathur, Ahmet Sert, Suljo Linic
wiley   +1 more source

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