Results 1 to 10 of about 336,307 (265)

A novel nitrogen dioxide gas sensor based on TiO2-supported Au nanoparticles: a van der Waals corrected DFT study

Journal of Nanostructure in Chemistry, 2017
The interactions of nitrogen dioxide molecule with TiO2-supported Au nanoparticles were investigated using density functional theory. Surface Au atoms on the TiO2-supported Au overlayer were found to be the most favorable binding sites, thus making the ...
Amirali Abbasi, Jaber Jahanbin Sardroodi
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The effect of temperature and ligand structure on the solubility of gold nanoparticles

Materials Research Express, 2021
In order to investigate the effect of ligands structure, and temperature on the solubility of the smallest crystallographic gold nanoparticle, Au _18 S _14 , quantum mechanical calculations, and molecular dynamics simulations have been performed. Ligands
Mandana Tarakame Samani, Seyed Majid Hashemianzadeh   +1 more
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Design of Novel Drugs (P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ) Based on Zonisamide for Autism Treatment by Binding to Potassium Voltage-gated Channel Subfamily D Member 2 (Kv4.2) [PDF]

International Journal of New Chemistry, 2019
The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties,
Mehdi Nabati, Vida Bodaghi-Namileh
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Benchmarking of force fields to characterize the intrinsically disordered R2-FUS-LC region

Scientific Reports, 2023
Intrinsically Disordered Proteins (IDPs) play crucial roles in numerous diseases like Alzheimer's and ALS by forming irreversible amyloid fibrils. The effectiveness of force fields (FFs) developed for globular proteins and their modified versions for ...
Maud Chan-Yao-Chong, Justin Chan, Hidetoshi Kono   +2 more
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The Effect of an External Electric Field (EEF) on Deep Eutectic Solvent Based on Monoterpenes (V Type DESs) With Molecular Dynamics Simulation Approach

Engineering Reports
Recently, deep eutectic solvents (DESs) have become known as solvents that have highly tunable properties and are eco‐friendly. Several terpenes, such as thymol and menthol, have resonance effects, which subsequently lead to their polar asymmetry, and ...
Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi   +2 more
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Exploring the electrocatalytic performance of silicene and single atom doped silicene for HER, OER and ORR activity using density functional theory

Chemical Physics Impact
The transition towards hydrogen energy is paramount due to its potential to mitigate environmental pollution caused by fossil fuels. The greener and cleaner way of producing and utilizing hydrogen is through water electrolysis and hydrogen fuel cell ...
Deepak Arumugam, Jaya Priya Sivakumar, Akilesh Muralidharan, Shankar Ramasamy   +3 more
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Capturing chemical intuition in synthesis of metal-organic frameworks

Nature Communications, 2019
Synthetic chemists develop a "chemical intuition" over years of experience in the lab. Here the authors combine machine learning of (partially) failed experiments with robotic synthesis to capture this intuition used in searching for the optimal ...
Seyed Mohamad Moosavi, Arunraj Chidambaram, Leopold Talirz, Maciej Haranczyk, Kyriakos C. Stylianou, Berend Smit   +5 more
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Tentative Peptide‒Lipid Bilayer Models Elucidating Molecular Behaviors and Interactions Driving Passive Cellular Uptake of Collagen-Derived Small Peptides

Molecules, 2021
Collagen contains hydroxyproline (Hyp), which is a unique amino acid. Three collagen-derived small peptides (Gly-Pro-Hyp, Pro-Hyp, and Gly-Hyp) interacting across a lipid bilayer (POPC model membrane) for cellular uptakes of these collagen-derived small ...
Pathomwat Wongrattanakamon, Wipawadee Yooin, Busaban Sirithunyalug, Piyarat Nimmanpipug, Supat Jiranusornkul   +4 more
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Lipid regulation of hERG1 channel function

Nature Communications, 2021
The lipid regulation of mammalian ion channel function has emerged as a fundamental mechanism in the control of electrical signalling and transport specificity.
Williams E. Miranda, Jiqing Guo, Haydee Mesa-Galloso, Valentina Corradi, James P. Lees-Miller, D. Peter Tieleman, Henry J. Duff, Sergei Yu. Noskov   +7 more
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DFT study of frontier orbitals and NLO properties of a phenanthroline and nitrophenol complex

Scientific Reports
The hydrogen-bond charge transfer complex (HB-CTC) formed between the donor, 1,10-phenanthroline (Phen), and the π-acceptor, p-nitrophenol (PNP), has been thoroughly investigated through theoretical studies.
Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Mitra Dabbagh Hosseini Pour, Jaber Jahanbin Sardroodi   +3 more
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