Results 201 to 210 of about 8,716,920 (283)

Molecular Dynamics Simulation of Surface Properties in Styrene-Based Unsaturated Cardanol Sulfonate Surfactants. [PDF]

ACS Omega
Liu W, Lu C, Xia M, Zhao X, Zhang Z, Huang R, Xiao FL, Ding W.   +7 more
europepmc   +1 more source

A Holistic Platform Approach for Developing Robust Pulmonary mRNA Delivery: Integrating Novel Phenolic Acid‐Derived Ionizable Lipids and Device Engineering

Advanced Functional Materials, EarlyView.
An integrated pulmonary mRNA delivery platform combining novel biodegradable syringic acid‐derived ionizable lipids, design‐of‐experiments formulation optimization, and vibrating‐mesh nebulizer engineering enabled stable aerosolization and efficient lung delivery.
Neha Kaushal, Younan Ma, Asad Khanmohammed, Dipen Parande, Hanming Zhang, Saket Dolare, Juliet Chen, Apiwat Wangweerawong, Saswata Karmakar, Hongfeng Deng, Frank Koppenhagen, Shraddha Sharma, Eric Reyes, Sherry He, Lianne Boeglin, Caroline Woo, Azadeh Paksa, Ayed Allawzi, Anusha Dias, Gregory Troiano, Shrirang Karve, Frank DeRosa   +21 more
wiley   +1 more source

Molecular dynamics simulations

Molecular dynamics simulations
identifier:oai:t2r2.star.titech.ac.jp ...
openaire   +1 more source

Confinement in Metal‐Organic Frameworks as a Route to Harnessing Liquid Barocalorics in the Solid‐State

Advanced Functional Materials, EarlyView.
Encapsulation of solid–liquid barocalorics (BC) within MOFs harnesses their colossal BC performance whilst allowing active control of BC properties through BC‐MOF interactions. ABSTRACT Barocaloric (BC) effects at liquid–vapor transitions in hydrofluorocarbons drive most commercial technologies used for heating and cooling in the heating, ventilation ...
Ming Zeng, Frederic Rendell‐Bhatti, Eamonn T. Connolly, Yang Wang, Clàudia Pérez‐Junyent, Josep‐Lluís Tamarit, Ross S. Forgan, Pol Lloveras, David Boldrin   +8 more
wiley   +1 more source

Mitragynine and Morphine Stabilize Different Conformations of the μ‑Opioid Receptor as Revealed by Molecular Dynamics Simulation Studies. [PDF]

ACS Omega
Neupane NP, Mathews JT, Lingaraju S, You Y, Mathukumalli K, Das J.   +5 more
europepmc   +1 more source

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

Identification of Potential SARS-CoV-2 Main Protease (MPro) Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Approaches. [PDF]

Int J Mol Sci
Khan MY, Maarfi F, Shah AU, Duraisamy N, Cherkaoui M, Hemida MG.   +5 more
europepmc   +1 more source

Photo‐Switchable Molecular Module Programming PET Biodegradation in Aquatic Environments

Advanced Functional Materials, EarlyView.
We address the plastic durability paradox by integrating an itaconic acid–derived pyrrolidone module into polymer backbones. Sunlight in water triggers Norrish Type I ring‐opening and hydrophilization, enabling rapid biodegradation into nontoxic minerals.
Mohammad Asif Ali, Jixin Zheng, Satoshi Wakai, Jie Liu, Hidetaka Nomaki, Misato Tsukatani, Noriyuki Isobe, Jingcheng Sang, Yuriko Aoki, Hideo Okamura, Daisuke Sasaki, Chiaki Ogino, Yuzo Yamazaki, Takashi Nishikaze, Kenji Takada, Maiko K. Okajima, Tatsuo Kaneko   +16 more
wiley   +1 more source

Potential Mechanisms of Trimetazidine and Coenzyme Q10 Against Antipsychotic-Induced Myocarditis: A Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Study. [PDF]

CNS Neurosci Ther
Chen X, Zhuo D, Zou J, Song H, Yao K, Tian H, Zhuo C.   +6 more
europepmc   +1 more source

Electron‐Deficient Linkers Enhance H2O2 Electrosynthesis in Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
Linker π‐conjugation modulates the electronic state of the Ni–N4 centers and their interaction with the key *OOH intermediate while preserving the primary coordination motif. NiPc‐PTDA delivers an H2O2 selectivity of 92% and a production rate of 34.8 mol gcat−1 h−1, highlighting linker electronic properties as a molecular design parameter for NiPc ...
Houting Xie, Rui Guo, Zhen Liu, Yang Hu, Laichun Zhao, Omid Mazaheri, Bufeng Zhang, Shuaijun Pan   +7 more
wiley   +1 more source