Article
Chemistry, Physical
Laura A. Cramer, Avery S. Daniels, Volkan Cinar, Prashant Deshlahra, E. Charles H. Sykes
Summary: Bimetallic AgCu catalysts have shown promising applications in selective oxidation reactions. Adding a single monolayer of Ag to Cu significantly increases the selectivity for the epoxidation of 1,3-butadiene. The near-surface alloy of AgCu undergoes dynamic restructuring, enhancing oxygen dissociation on the Ag surface and improving the selectivity of the epoxidation reaction.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
V. Nagarajan, R. Nivedhana, R. Chandiramouli
Summary: We investigated the adsorption properties of guanine, adenine, thymine, cytosine, and uracil on chair graphane nanosheets using density functional theory (DFT). The stability of chair graphane was confirmed by its negative formation energy. The adsorption energy indicated that the nucleobases chemisorbed on chair graphane. Furthermore, charge transfer, charge density difference, and projected density of states spectrum revealed the interaction between the nucleobases and chair graphane.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Review
Chemistry, Multidisciplinary
Meng Zhao, Lei Huang, Samuel Raj Babu Arulmani, Jia Yan, Lirong Wu, Tao Wu, Hongguo Zhang, Tangfu Xiao
Summary: Microplastics have high adsorption capacity for various pollutants and are cost-effective. Factors influencing microplastic adsorption, classification, and adsorption mechanisms are summarized. Factors affecting adsorption performance of plastics are also discussed.
Review
Environmental Sciences
Kamini Devi, Arun Dev Singh, Shalini Dhiman, Jaspreet Kour, Tamanna Bhardwaj, Neerja Sharma, Isha Madaan, Kanika Khanna, Puja Ohri, Amrit Pal Singh, Geetika Sirhindi, Renu Bhardwaj, Vinod Kumar
Summary: Soil and water are important ecosystems for the survival of organisms, but excessive microplastic pollutants can threaten the sustainability of terrestrial ecosystems. Microplastic pollutants have durability and can easily accumulate in aquatic and terrestrial ecosystems, altering the ecology. Various strategies can be used to adsorb, degrade, and break down microplastic pollutants.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Physical
Haoxi Jiang, Liping Yi, Guochao Yang, Lingtao Wang
Summary: Hierarchical nanocrystalline Zr-beta zeolite with sufficient intercrystalline mesoporosity and microporosity was prepared via silanization-based hydrothermal synthesis. An appropriate proportion of micropores and mesopores can significantly enhance the catalytic performance.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Review
Green & Sustainable Science & Technology
Jianhua Qu, Qingjuan Meng, Wei Peng, Jiajia Shi, Zonghao Dong, Zhuoran Li, Qi Hu, Guangshan Zhang, Lei Wang, Shouyi Ma, Ying Zhang
Summary: This review provides an overview of the preparation methods and modification techniques of biochar (BC), as well as its application in removing organic contaminants from water. It discusses the factors influencing the adsorption performance of functionalized BC and proposes suggestions for future research to improve its practical application.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Biochemistry & Molecular Biology
Pengxiang Gao, Donglin Chen, Weilin Chen, Jiahui Sun, Guan Wang, Li Zhou
Summary: This study introduces a simple method to synthesize amine-crosslinked starch (ACS) biosorbent for removing anionic organic pollutants, demonstrating high selective adsorption capacity and fast removal rate. The adsorption kinetic and isotherm behaviors can be well described by the pseudo-second-order and Langmuir models, with ACS showing a high maximum uptake capacity for various pollutants. Moreover, ACS can be easily regenerated and maintains favorable adsorption performance even after multiple reuses.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Multidisciplinary
Vo Khuong Dien, Wei-Bang Li, Kuang-I. Lin, Nguyen Thi Han, Ming-Fa Lin
Summary: This research investigated the geometric, electric, and optical properties of two-dimensional honeycomb lattices using first-principles simulations, focusing on the similarities and differences in characteristics, as well as the connection of orbital hybridizations and spin-polarizations with electronic and optical properties. The bonding configurations of graphene, silicene, germanene, and their semi-hydrogenated systems were found to be critical factors affecting geometric structure, electronic band structure, density of states, magnetic configurations, dielectric functions, and energy loss functions. Theoretical predictions established in this work are important for both basic science and high-tech applications.
Article
Nanoscience & Nanotechnology
Shaoshao Jiao, Liming Deng, Xinghao Zhang, Yaowen Zhang, Kang Liu, Shaoxiang Li, Lei Wang, Dingxuan Ma
Summary: The novel ionic porous organic polymer QUST-iPOP-1 exhibited high permanent porosity and wide pore size distribution, enabling efficient removal of environmentally toxic oxo-anions and anionic organic dyes from water. It also showed ultra-high capacity values for certain anions, comparable to compounds from exhaustive research, even in the presence of other concurrent anions.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Review
Chemistry, Physical
Dina Ewis, Muneer M. Ba-Abbad, Abdelbaki Benamor, Muftah H. El-Naas
Summary: This review assesses the application of clay and clay mineral composites in treating organic water pollutants and discusses the impact of the composites' physicochemical properties on their adsorption performance and regeneration methods. It also summarizes the current progress in this field and outlines future research directions.
APPLIED CLAY SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Andres Sala, Eduardo Perez-Botella, Jose L. Jorda, Angel Cantin, Fernando Rey, Susana Valencia
Summary: The study introduces a newly synthesized zeolite named ITQ-69 and evaluates its application as a selective adsorbent for light olefins/paraffins separations. Results show promising kinetic selectivity for light olefin separations in the C3 fraction.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Chemical
Soyeon Kim, Kai Tang, Tae-Hyun Kim, Yuhoon Hwang
Summary: This study proposes the use of DiS-COP as an adsorbent for selectively removing cationic dyes. The results show that DiS-COP has a high adsorption capacity for cationic dyes and can reach adsorption equilibrium quickly. The study also reveals the adsorption mechanism and demonstrates the high removal efficiency of DiS-COP for cationic pharmaceuticals.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Review
Environmental Sciences
Lina Fu, Jing Li, Guoyu Wang, Yaning Luan, Wei Dai
Summary: This study summarizes the main mechanisms by which MPs adsorb organic pollutants, introduces commonly used mathematical models to study the adsorption behavior of MPs, and discusses the factors affecting the adsorption capacity from three perspectives.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2021)
Review
Engineering, Environmental
Ismaila Olalekan Saheed, Wen Da Oh, Faiz Bukhari Mohd Suah
Summary: Modification of chitosan through methods such as grafting and cross-linking is a promising approach for removing organic and inorganic pollutants from aqueous medium. The performance of modified chitosan for adsorption of pollutants depends largely on the modification method adopted, materials used, and adsorption experimental conditions. Cross-linking is commonly used for improving the stability of chitosan, although it may decrease adsorption capacity, but recent works have shown enhancement through grafting or incorporation of solid adsorbents before cross-linking.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Review
Chemistry, Multidisciplinary
Dhanya Vishnu, Balaji Dhandapani, Gopinath Kannappan Panchamoorthy, Dai-Viet N. Vo, Shankar Ram Ramakrishnan
Summary: Industrialization and human activities have caused pollution of ecosystems by metals and dyes, requiring advanced remediation methods. Recent methods using low-cost adsorbents to remove water pollutants have been effective. Adsorbents based on cellulose, zeolites, biochar and nanomaterials, particularly hybridized nanosorbents, show great potential for improving pollutant removal efficiency.
ENVIRONMENTAL CHEMISTRY LETTERS
(2021)
Article
Biochemical Research Methods
Nousheen Parvaiz, Asma Abro, Syed Sikander Azam
Summary: Protein Tyrosine Phosphatase 1B (PTP1B) is a negative regulator of insulin signaling pathways and has potential as a medicinal target. This study explores the binding and conformational orientation of zinc(II) complexes in PTP1B using advanced computational methods. The findings suggest that zinc(II) complexes can bind to important residues in the enzyme and inhibit its activity.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Hira Zubair, Muhamed Salim Akhter, Muhammad Waqas, Mariam Ishtiaq, Ijaz Ahmed Bhatti, Javed Iqbal, Ahmed M. Skawky, Rasheed Ahmad Khera
Summary: Improving open-circuit voltage is crucial for enhancing the overall efficiency of organic solar cells. This study successfully improved the open-circuit voltage by modulating the molecular structure and proposed a promising design concept for acceptor molecules that may contribute to the development of advanced organic solar cells.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Jerica Wilson, Bahrad A. Sokhansanj, Wei Chuen Chong, Rohan Chandraghatgi, Gail L. Rosen, Hai-Feng Ji
Summary: Fragment-based drug design is a computer-aided drug discovery method, however, it has limitations in processing time and success rate. In this study, a new method called Fragment Databases from Screened Ligands Drug Design (FDSL-DD) was proposed, which intelligently incorporates fragment characteristics into the drug design process to improve the binding affinity between drugs and protein targets.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
M. Chamani, G. H. Farrahi
Summary: This paper employs the Generalized Particle (GP) method to simulate nanoindentation and nanoscratching, showing that this method maintains consistent atomic properties across different scales and achieves results consistent with full atomic simulations.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Paola Vottero, Elena Carlotta Olivetti, Lucia Chiara D'Agostino, Luca Di Grazia, Enrico Vezzetti, Maral Aminpour, Jacek Adam Tuszynski, Federica Marcolin
Summary: This study aims to characterize the spike protein of the SARS-CoV-2 virus and investigate its interaction with the ACE2 receptor using a geometric analysis. The 3D depth maps of the proteins are filtered using a specific convolutional filter to obtain geometric features. Geometric descriptors and a Support Vector Machine classifier are used for feature extraction and classification, revealing the geometrical reasons for the higher contagiousness of the Omicron variant compared to other variants.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Diana Margarita Mojica-Munoz, Karla Lizbeth Macias-Sanchez, Estefania Odemaris Juarez-Hernandez, Aurora Rodriguez-Alvarez, Jean-Michel Grevy, Armando Diaz-Valle, Mauricio Carrillo-Tripp, Jose Marcos Falcon-Gonzalez
Summary: By employing molecular dynamics simulations, we investigated the molecular mechanisms underlying the plasticization of starch. Our study revealed that chain size affects the solubility of starch, temperature influences its diffusivity and elastic properties, and oleic acid shows potential as an alternative plasticizer. Blending glycerol or oleic acid with water enhances the elasticity of starch.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Sandip Kumar Baidya, Suvankar Banerjee, Balaram Ghosh, Tarun Jha, Nilanjan Adhikari
Summary: This study utilized classification-based QSAR techniques and fragment-based data mining to analyze different MMP-9 inhibitors, revealing the importance of certain molecular fragments in MMP-9 inhibition. These findings have implications for the development of effective MMP-9 inhibitors in the future.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Farid Faraji Chanzab, Saber Mohammadi, Fatemeh Alemi Mahmoudi
Summary: A comprehensive study using molecular dynamics technique was conducted to investigate the behavior of PAP molecules in a n-heptane/toluene solution and the role of SWCNTs, both bare and functionalized with carboxyl groups, in the aggregation of PAP molecules. The study found that the CNTs hindered the association of PAP molecules through steric hindrance and adsorption mechanisms. The presence of carboxyl groups on the CNTs improved the stability and adsorption of PAP molecules. The results have implications for future research on controlling asphaltene precipitation in the oil industry.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Ramin Bairami Habashi, Mohammad Najafi, Reza Zarghami
Summary: A vigorous Monte Carlo strategy was developed to simulate the copolymerization of ethylene and 1-butene using a dual-site metallocene catalyst. The results showed that the second catalyst site had higher activity than the first site, with ethylene and 1-butene consumption rates five times higher and hydrogen transfer rates three times faster. The molar percentage of 1-butene in the copolymers synthesized from the second site was around 12%, while in the copolymers from the first site it was around 2%. Increasing the 1-butene concentration led to an increase in overall molecular weight, while increasing the hydrogen concentration resulted in a decrease in molecular weight. The ratio of ethylene to 1-butene affected the melt index and the weight fraction of crystals, with higher ratios leading to smaller melt indexes and higher weight fractions of crystals. Increasing the temperature caused changes in molecular weight, bimodal molecular weight distribution, crystal thickness and weight fraction, and density of HDPE.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Yufan Lu, Xingmin Guo, Shuya Liu
Summary: This paper investigates how to control the nontrivial topological structures of DNA nanocages by adjusting the number of ssDNA strands. A new algorithm and program are developed to calculate the component number of polyhedral links, filling the gap in computer programs on this aspect. The study provides a complete list of topological structures with different component numbers for DNA octahedrons assembled from one or more ssDNA strands.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Peng Cui, Shideng Yuan, Heng Zhang, Shiling Yuan
Summary: Understanding the mechanisms of viscosity enhancement in crude oil phases is crucial for optimizing extraction and transportation processes. This study employed molecular dynamics simulations to investigate the behavior and viscosification mechanism of asphaltene molecules in complex oil phases. The research suggests that electrostatic interactions and interactions between asphaltene and crude oil molecules contribute to the enhanced viscosity. The findings provide insight into the viscosity enhancement mechanisms in crude oil phases.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Kun Lv, Jin Zhang, Xiaohua Liu, Yuqiao Zhou, Kai Liu
Summary: In this paper, the authors propose a robust method for evaluating the interactions between chiral catalysts and substrates using computer simulations. The method involves constructing 3D models from point cloud data, filtering out non-interacting points, determining interacting points, and accurately calculating interacted volumes. Experimental results demonstrate the effectiveness of the method in removing non-interacting points and calculating interacted volumes with low errors.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Crisciele Fontana, Joao Luiz de Meirelles, Hugo Verli
Summary: By using the GROMOS force field and molecular simulations, this study assessed the dynamics of STA-analogs in aqueous solution and their interaction with water, expanding the knowledge of the conformational space of these ligands and providing potential implications for understanding conformational selection during complexation.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Wei Zhao, Wenjie Zou, Fengyang Liu, Fang Zhou, N. Emre Altun
Summary: The effect of grafting rate on the water solubility of chitosan-grafted polyacrylamide (Chi-gPAM) was investigated using molecular dynamics simulations. The results showed that the intramolecular hydrogen bonding of Chi-gPAM played a dominant role in its water solubility. Additionally, the interaction between Chi-gPAM and water increased with grafting rate.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Nassima Bachir, Samir Kenouche, Jorge I. Martinez-Araya
Summary: This study investigates the local chemical reactivity of FOX-7 and explores the interaction between the compound and different metals. The findings suggest that the stability and charge transfers of the compound are influenced by the metal involved, and the interaction between Metallocene Methyl Cations and the compound shows potential for neutralization.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)