Article
Plant Sciences
Yuxi Wang, Li-Jie Zhou, Yiguang Wang, Shenhui Liu, Zhiqiang Geng, Aiping Song, Jiafu Jiang, Sumei Chen, Fadi Chen
Summary: Flavonoids, specifically flavones and flavonols, play important roles in determining flower color and regulating plant growth and development. The expression of CmFNS and CmFLS genes in chrysanthemums have been shown to be crucial for flavone and flavonol biosynthesis, ultimately influencing flower coloration.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2021)
Article
Energy & Fuels
Chaitanya Gend, Ajay Chaudhari
Summary: In this study, the hydrogen uptake properties of Be doped carbon nanoring structures were investigated using density functional theory. The results showed that the doping of Be enhanced the stability of the carbon nanoring structures and increased their hydrogen adsorption capacity. The position of the doping site affected the number of hydrogen molecules adsorbed and the hydrogen uptake capacity.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Chemistry, Physical
Juhee Dewangan, Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: This study investigates the hydrogen storage performance of Li-decorated psi-graphene using density functional theory simulations. The results show that Li atoms strongly bind with psi-graphene, allowing for the binding of multiple hydrogen molecules with suitable binding energy, high gravimetric capacity, and optimal desorption temperature. The Li-decorated psi-graphene demonstrates potential for high-capacity hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Aysenur Gencer, Sezgin Aydin, Ozge Surucu, Xiaotian Wang, Engin Deligoz, Gokhan Surucu
Summary: In this study, the hydrogen storage properties of Li-decorated Hf2CF2 MXene layer were investigated using first-principles calculations. The results show that the Li-decorated layer exhibits stable and convenient adsorption characteristics, making it a promising candidate for hydrogen storage applications.
APPLIED SURFACE SCIENCE
(2021)
Article
Biochemistry & Molecular Biology
Seyede Mahtab Hosseini, Azim Soltanabadi, Majid Abdouss, Saeedeh Mazinani
Summary: In this study, density functional theory was used to investigate the adsorption of Folic acid on a carrier made from graphene oxide/chitosan composite. The results showed that in the GO-CS structure, two chitosan molecules were connected to the GO molecule on opposite sides with maximum distance between them. The interaction through hydrogen bonds between molecules was determined, providing insights into the stability of the formed pairs.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Heera T. Nair, Prafulla K. Jha, Brahmananda Chakraborty
Summary: The hydrogen storage capacity of zirconium doped psi-graphene was investigated using Density Functional Theory, and the structural stability of the system was verified through ab-initio Molecular Dynamics simulations. The results demonstrate that the system exhibits excellent hydrogen storage performance and can serve as a stable and recyclable hydrogen storage medium.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Analytical
Pouya Partovi-Azar, Daniel Sebastiani
Summary: A new method proposed to increase the efficiency of proton transfer energy calculations using the T-1 state with optimized effective potentials is shown to reproduce reference proton dissociation curves obtained at S-1 states with reasonable accuracy. The method not only benefits theoretical studies on excited state proton transfer, but is also believed to be useful for studying other excited state photochemical reactions.
Article
Chemistry, Multidisciplinary
Xiaotian Zhao, Wen Xu, Xi Chen, Shibo Lin, Xuanhao Li, Lihui He, Xu Liao, Guodong Ye
Summary: The photodriven radical-mediated [3 + 2] cyclization reaction efficiently yields polymers without being hindered by degradative chain transfer. Different allyl monomers and photoinitiators play different roles in the hydrogen abstraction process.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
K. C. Bhamu, Jin Suk Chung, Sung Gu Kang
Summary: In this study, a compound for liquid organic hydrogen carrier (LOHC) applications was designed and its dehydrogenation reaction was investigated. The compound was found to be dynamically and chemically stable, and N-substitution was suggested to lower the dehydrogenation energy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Rupali Jindal, Vaishali Sharma, Alok Shukla
Summary: In this study, the catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD) for hydrogen production was explored using density functional theory calculations. It was predicted that the best catalytic performance would be achieved with H adsorption on top of the squares or the octagons of haeck-BNQD. Future experiments are needed to test this prediction.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Shujie Zhang, Kejiang Li, Yan Ma, Yushan Bu, Zeng Liang, Zonghao Yang, Jianliang Zhang
Summary: This study employs density functional theory (DFT) to investigate the adsorption behavior of hydrogen atoms and H-2 on different crystal FeO surfaces. It reveals that Fe (catalytic site) and O (binding site) atoms contribute to the interaction between H-2 and FeO surfaces.
Article
Chemistry, Physical
Wenrui Li, Jun Li, Hongbo Ning, Yanlei Shang, Sheng-Nian Luo
Summary: Theoretical investigation of the H-abstraction reaction kinetics of methyl acrylate (MA) with various radicals was conducted, with calculations of reaction energies, barrier heights, and rate constants using different density functionals and transition-state theory. Comparison of different kinetic models showed similar results within the combustion temperature range but discrepancies at lower temperatures. Branching ratios were found to vary with temperature, with different radicals playing dominant roles in the low and high-temperature ranges. The updated kinetic model accurately predicted ignition delay times of MA and showed good agreement with experimental results, providing valuable insights for understanding and predicting the combustion properties of unsaturated methyl esters.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Yafei Zhang, Pingping Liu, Xiaoling Zhu
Summary: The H-2 adsorption characteristics of Li-decorated siliconene were predicted using DFT, showing that double-sided siliconene can store up to 12 H(2) molecules and release them gradually at a suitable desorption temperature of 281 K, making it a promising candidate for hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Hafiz Saqib Ali, Sam P. de Visser
Summary: This study investigates the selective reaction of taurine/alpha-ketoglutarate dioxygenase (TauD) and reveals that the second-coordination sphere and the protonation states of residues play a significant role in determining the enzyme selectivity. The presence of a single proton on the active site histidine residue can alter the regioselectivity of the reaction through electrostatic perturbations, affecting the bond strengths of taurine. The protein cage in TauD weakens the pro-R C-1-H bond, leading to a chemoselective reaction process that is accurately reproduced by large cluster models.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Estefania German, Julio A. Alonso, Ewald Janssens, Maria J. Lopez
Summary: Active research is focused on the adsorption and storage of hydrogen on metal-doped carbon materials. Molecular and dissociative adsorption of H-2 on neutral and cationic C60Con complexes have been studied, revealing that dissociative chemisorption is generally more stable. Differences between molecular and dissociative adsorption on cationic and neutral complexes have been highlighted.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Infectious Diseases
Beata Z. Bikowska, Roman Franiczek, Alina Sowa, Grazyna Polukord, Barbara Krzyzanowska, Zbigniew Sroka
MICROBIAL DRUG RESISTANCE
(2017)
Article
Biochemistry & Molecular Biology
Piotr Okinczyc, Antoni Szumny, Jakub Szperlik, Anna Kulma, Roman Franiczek, Beata Zbikowska, Barbara Krzyzanowska, Zbigniew Sroka
Article
Infectious Diseases
Zbigniew Sroka, Grazyna Zgorka, Beata Zbikowska, Alina Sowa, Roman Franiczek, Karolina Wychowaniec, Barbara Krzyzanowska
MICROBIAL DRUG RESISTANCE
(2019)
Article
Medicine, Research & Experimental
Andrzej B. Hendrich, Paulina Strugala, Anna Dudra, Alicja Z. Kucharska, Anna Sokol-Letowska, Dorota Wojnicz, Agnieszka Cisowska, Zbigniew Sroka, Janina Gabrielska
ADVANCES IN CLINICAL AND EXPERIMENTAL MEDICINE
(2020)
Article
Biochemistry & Molecular Biology
Maciej Spiegel, Tadeusz Andruniow, Zbigniew Sroka
Article
Biochemistry & Molecular Biology
Maciej Spiegel, Karina Kapusta, Wojciech Kolodziejczyk, Julia Saloni, Beata Zbikowska, Glake A. Hill, Zbigniew Sroka
Article
Medicine, Research & Experimental
Piotr Okinczyc, Emil Paluch, Roman Franiczek, Jaroslaw Widelski, Krzysztof Kamil Wojtanowski, Tomasz Mroczek, Barbara Krzyzanowska, Krystyna Skalicka-Wozniak, Zbigniew Sroka
BIOMEDICINE & PHARMACOTHERAPY
(2020)
Article
Biochemistry & Molecular Biology
Maciej Spiegel, Andrzej Gamian, Zbigniew Sroka
Summary: This study utilized computational chemistry methods to investigate the potential role of beetroot dyes as radical scavengers. It was found that under physiological pH, the dissociation process of betalains affects their electronic structure and overall activity. Compounds with highly stabilized conjugated structures are more likely to engage in antioxidant reactions through a radical adduct formation mechanism.
Article
Biochemistry & Molecular Biology
Maciej Spiegel, Andrzej Gamian, Zbigniew Sroka
Summary: This study aims to identify the optimal level of theory for computational chemistry research on polyphenolic compounds, exploring different combinations of DFT functionals and basis sets to find the best fit. The research also evaluates the application of Janak's theorem in vertical ionization potential and electron affinity, and analyzes the factors influencing the properties through linear regression models.
Article
Biochemistry & Molecular Biology
Maciej Spiegel, Pawel Krzyzek, Ewa Dworniczek, Ryszard Adamski, Zbigniew Sroka
Summary: This study utilized in silico computational studies to identify phytochemical compounds capable of binding to the active site of a protein in Helicobacter pylori and examined their ability to interfere with the virulence of the bacterium through in vitro experiments. Among the tested compounds, dioscin showed promising parameters and demonstrated the ability to reduce biofilm formation and enhance the antibacterial activity of commonly used antibiotics. These findings suggest that dioscin may be a potential candidate for new therapies targeting H. pylori survivability and virulence.
Article
Microbiology
Jaroslaw Widelski, Piotr Okinczyc, Emil Paluch, Tomasz Mroczek, Jakub Szperlik, Magdalena Zuk, Zbigniew Sroka, Zuriyadda Sakipova, Ioanna Chinou, Krystyna Skalicka-Wozniak, Anna Malm, Izabela Korona-Glowniak
Summary: There is a growing interest in alternative therapies for eradicating Helicobacter pylori (H. pylori) and treating stomach diseases and preventing stomach cancer. This study focused on the antimicrobial activity of ethanol extracts from 11 propolis samples against H. pylori, as well as other bacteria and yeast species. The propolis from Ukraine showed the highest antimicrobial activity against H. pylori, and the phytochemical analysis revealed that the composition of poplar propolis correlated with higher antibacterial activity.
Article
Chemistry, Medicinal
Maciej Spiegel, Zbigniew Sroka
Summary: Density functional theory was used to examine the antioxidant activity of apigenin. The results indicate that apigenin has the ability to scavenge free radicals, chelate metal ions, and inhibit xanthine oxidase, which are important for its beneficial effects, especially because of its lower anti-dot OOH potential.
Review
Public, Environmental & Occupational Health
Wojciech Malchrzak, Agnieszka Mastalerz-Migas, Zbigniew Sroka, Maciej Spiegel
Summary: This review aims to summarize the most relevant scientific discoveries on SARS-CoV-2 virus infection, focusing on its pathophysiology and treatment. Through manual examination of research articles, it was found that further studies are crucial to find accurate treatment methods and halt the spread of the disease.
INTERNATIONAL JOURNAL OF PUBLIC HEALTH
(2021)
Article
Chemistry, Medicinal
Zbigniew Sroka, Alina Sowa, Andrzej Drys
NATURAL PRODUCT COMMUNICATIONS
(2017)
Article
Pharmacology & Pharmacy
Rena Mazol, Zbigniew Sroka, Alina Sowa, Anna Ostrowska, Andrzej Drys, Andrzej Gamian
ACTA POLONIAE PHARMACEUTICA
(2016)