Article
Environmental Sciences
Zhaoji Shi, Jiaen Zhang, Zeheng Xiao, Tiantian Lu, Xiaoqiao Ren, Hui Wei
Summary: The study found that acid rain inhibits plant growth and that aboveground and belowground plant parts respond differently to acid rain. Additionally, the acidity and interval of acid rain directly affect plant growth. Moreover, there are interactive patterns between acid rain pH and other acid rain characteristics and experimental factors.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2021)
Article
Water Resources
Gene E. Likens, Donald C. Buso, Emily S. Bernhardt, Emma Rosi
Summary: Ecosystems continuously adapt to changes in biogeochemical inputs, vegetation, and climate, with disturbances creating long-lasting impacts on nutrient balances. In the Hubbard Brook Experimental Forest, historical reconstructions showed peak acid rain in the late 1960s-early 1970s, leading to changes in stream water chemistry and losses of soil base cations. The impact of acid rain on exports from watershed-ecosystems was found to be larger than historical forest harvest effects, demonstrating the significance of chemical flux calculations.
HYDROLOGICAL PROCESSES
(2021)
Article
Biochemistry & Molecular Biology
Sheng Wang, Shupeng Li, Na Liang, Siyi Li, Xiaoxin Li, Pengfei Yan, Shaoping Sun
Summary: In this study, an amphiphilic polymer mPEG-HA(SA)-DNs was synthesized to fabricate a multi-functional micellar system for enhanced delivery of paclitaxel (PTX). The optimized PTX-loaded micelles had a mean size of 158.3 nm and exhibited excellent glutathione-triggered drug release behavior. In vitro and in vivo studies demonstrated outstanding tumor suppression effect of the PTX-loaded mPEG-HA(SA)-DNs micelles, making them potential carriers for combination cancer therapy.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Review
Food Science & Technology
Zhenbiao Li, Jing Huang, Lei Wang, Dong Li, Yanpei Chen, Yanqun Xu, Li Li, Hang Xiao, Zisheng Luo
Summary: This article comprehensively reviews the chemical interactions of sulfur dioxide (SO2) with the components of fruit and vegetable products, elaborates on its antimicrobial, anti-browning, and antioxidation mechanisms, discusses its roles in sulfur metabolism, reactive oxygen species (ROS)/redox regulation, resistance induction, and quality maintenance in fruits and vegetables. It also summarizes the application technology of SO2, its safety in human consumption, emphasizes the intrinsic metabolism of SO2 and its consequences for the postharvest physiology and safety of fresh fruits and vegetables. Further research is needed to evaluate the molecular mechanisms of SO2 metabolism in the cells and tissues of fruits and vegetables, and to uncover the interaction mechanisms between SO2 and the components of fruits and vegetables as well as the efficacy and safety of bound SO2. This review has important guiding significance for adjusting an applicable definition of maximum residue limit of SO2 in food.
CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION
(2023)
Article
Chemistry, Analytical
Jingting Zhan, Chen Geng, Xinya Hao, Wenhui Song, Zihong Li, Weiying Lin
Summary: The multi-recognition fluorescent probe MVP-SO2 can effectively detect changes in pH, viscosity, and SO2 in cellular microenvironments. It uses blue and red fluorescence emission channels to sensitively measure variations in pH and viscosity, and monitors the fluctuation of SO2 levels through Michael addition reactions. Additionally, this probe exhibits stable fluorescence properties and low cytotoxicity.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Water Resources
John L. Campbell, Lindsey E. Rustad, Scott W. Bailey, Emily S. Bernhardt, Charles T. Driscoll, Mark B. Green, Peter M. Groffman, Gary M. Lovett, William H. McDowell, Kevin J. McGuire, Emma J. Rosi
Summary: The Hubbard Brook Experimental Forest was established in 1955 to study the impacts of logging on flooding and erosion. Through small watershed research, scientists have investigated element cycling and ecosystem responses to disturbances like forest management and air pollution. Early evidence of acid rain was found at the site, shaping policies for mitigation. New research at HBEF has shifted towards a more mechanistic understanding of ecosystem processes within watersheds.
HYDROLOGICAL PROCESSES
(2021)
Article
Engineering, Environmental
Libin Tan, Qiaomei Yang, Longpeng Peng, Can Xie, Kun Luo, Liyi Zhou
Summary: This study reports a dual-response fluorescent sensor CGT for simultaneous detection of bisulphites and nitrites. The results show that CGT has good detection capability for HSO3- and NO2- in complex aqueous samples and biosystems.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Review
Plant Sciences
Zirong Ren, Ru-Yuan Wang, Xin-Yuan Huang, Yin Wang
Summary: This article summarizes the uptake and transport of sulfate and atmospheric sulfur, as well as the effects of inorganic and organic sulfur on stomatal movement. The expression levels of sulfur transporters in guard cells and mesophyll cells are compared, and the relationship between abscisic acid and sulfur compounds in the regulation of stomatal movement is discussed.
FRONTIERS IN PLANT SCIENCE
(2022)
Article
Horticulture
Xueting Chen, Lulu Wang, Yan Liang, Xiaomeng Hu, Qianqian Pan, Yin Ding, Jinhua Li
Summary: This study found that the HyPRP1 gene in tomato plays a role in abiotic stress and SO2 metabolism. It regulates the plant's resistance to sulfur dioxide toxicity by scavenging H2O2 and sulfite.
Article
Pharmacology & Pharmacy
Mariam Aslam, Kashif Barkat, Nadia Shamshad Malik, Mohammed S. Alqahtani, Irfan Anjum, Ikrima Khalid, Ume Ruqia Tulain, Nitasha Gohar, Hajra Zafar, Ana Claudia Paiva-Santos, Faisal Raza
Summary: This study aimed to fabricate and evaluate a pH sensitive cross-linked polymeric network for controlled drug delivery. The hydrogels showed good drug loading and swelling dynamics, and exhibited controlled drug release behavior. Toxicity evaluation on rabbits indicated that the hydrogels were safe and potential carriers for drug delivery in biomedical applications.
Article
Environmental Sciences
Jian Feng, Robert Vet, Amanda Cole, Leiming Zhang, Irene Cheng, Jason O'Brien, Anne-Marie Macdonald
Summary: Implementation of Clean Air Act Amendments of 1990 and similar emission reduction measures in Canada significantly reduced sulfur dioxide and nitrogen oxides emissions in the eastern U.S. and Eastern Canada from 1989-2016, leading to improved air quality and reduced sulfate, nitrate, and acidity in precipitation. Ammonium wet deposition showed varying trends, while chloride ion concentrations in precipitation exhibited clear trends.
ATMOSPHERIC ENVIRONMENT
(2021)
Article
Metallurgy & Metallurgical Engineering
Jianming Lu, David Dreisinger, Rod McElroy, Colin Oloman, Bruce Downing, David Trueman
Summary: Cascadero Copper Corp. has developed a hydrometallurgical process to recover cesium from mineral samples in Argentina, optimizing the extraction and acid consumption.
Article
Chemistry, Physical
Liangfei Fu, Shuo Yang, Dong H. Zhang
Summary: Full-dimensional, ab initio-based many-body potential energy surfaces and dipole moment surfaces for SO2(H2O)(n) (n = 1,2) complexes were constructed using the neural network method. The databases consisted of 11,952, 79,882, and 84,159 ab initio energies for the 1-body, 2-body, and 3-body PESs, respectively. The dipole moments were calculated at the MP2/AVTZ level. The fidelity of these PESs was examined by comparing harmonic frequencies and dissociation energies with ab initio results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Applied
Xiaotong Lyu, Leandro Dias Araujo, Siew-Young Quek, Paul A. Kilmartin
Summary: The study found that adding sulfur dioxide and ascorbic acid to grapes after harvest is beneficial for the accumulation of polyfunctional mercaptans in wines, especially significant in white wines. Furthermore, the additional inclusion of elemental sulfur led to a more pronounced increase in polyfunctional mercaptans, but resulted in the production of unwanted reductive aroma compounds in some wines.
Article
Chemistry, Applied
Xiazhen Bao, Kaili Ai, Xuehui Cao, Dongping Chen, Bo Zhou, Congde Huo
Summary: Bioactive small molecules HClO and SO2 are crucial for maintaining normal physiological function. A newly developed dual-site and dual-turn-on fluorescence probe PTBI can simultaneously monitor these molecules in mitochondria, with fast response and low detection limits, providing a powerful tool for studying their physiological and pathological roles.
Review
Chemistry, Multidisciplinary
Peter C. Sherrell, Marco Fronzi, Nick A. Shepelin, Alexander Corletto, David A. Winkler, Mike Ford, Joseph G. Shapter, Amanda V. Ellis
Summary: Many atomically thin 2D materials exhibit strong piezoelectric effects, showing potential in areas such as pressure sensing, piezocatalysis, piezotronics, and energy harvesting. The ability for different 2D crystals to stack and form complex heterostructures expands the possibilities for applications in the field.
CHEMICAL SOCIETY REVIEWS
(2022)
Article
Chemistry, Analytical
Wil Gardner, David A. Winkler, Suzanne M. Cutts, Steven A. Torney, Geoffrey A. Pietersz, Benjamin W. Muir, Paul J. Pigram
Summary: Feature extraction algorithms are important for reducing data dimensionality, but most methods do not consider spatial information. This study introduces a convolutional autoencoder (CNNAE) specifically designed for hyperspectral ToF-SIMS imaging data, which incorporates pixel neighborhood information through convolutional layers. Compared to other methods, the CNNAE produces features with higher contrast and autocorrelation, accurately representing histologically recognizable features in the data. Additionally, the extension of CNNAE to 3D ToF-SIMS images provides a proof of principle for analyzing more complex 3D datasets.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Suiying Ye, Nastaran Meftahi, Igor Lyskov, Tian Tian, Richard Whitfield, Sudhir Kumar, Andrew J. Christofferson, David A. Winkler, Chih-Jen Shih, Salvy Russo, Jean-Christophe Leroux, Yinyin Bao
Summary: In this study, a versatile and simple platform based on through-space charge transfer (TSCT) polymers was developed, which exhibited full-color-tunable emission and was aided by predictive machine learning models. By introducing electron donor groups containing simple polycyclic aromatic moieties (e.g., pyrene) through one-step copolymerization or end-group functionalization, continuous blue-to-red emission color tuning was easily achieved in solid polymers. Theoretical investigations confirmed the structurally dependent TSCT-induced emission redshifts. Additionally, the TSCT polymers were demonstrated to be a general design platform for solid-state stimuli-responsive materials, exemplified by their application in information encryption with high-contrast photochromic emission.
Article
Medicine, Research & Experimental
David Winkler, Ira Katz, Andrew Warden, Aaron Thornton, Geraldine Farjot
Summary: This study analyzed the dataset of protein-gas interactions, focusing on the potential clinical applications of xenon-protein interactions. A rational scoring method was used to generate a partial prioritized list of xenon protein targets. The study provides a preliminary analysis method for this massive dataset and emphasizes the importance of this dataset to the scientific community.
MEDICAL GAS RESEARCH
(2023)
Article
Nanoscience & Nanotechnology
Leonardo Contreas, Andrew L. Hook, David A. Winkler, Grazziela Figueredo, Paul Williams, Charles A. Laughton, Morgan R. Alexander, Philip M. Williams
Summary: Bacterial infections are becoming a greater concern due to antimicrobial resistance. The rational design of materials resistant to biofilm formation is a crucial strategy to prevent infections related to medical devices. Machine learning has been used to identify strong associations between bacterial adhesion and the physicochemical properties of polyacrylate libraries. However, the interpretability of nonlinear models is limited, making it challenging to understand the molecular interactions between materials and bacteria.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Analytical
Sarah E. Bamford, Dilek Yalcin, Wil Gardner, David A. Winkler, Thomas M. Kohl, Benjamin W. Muir, Shaun Howard, Eric A. Bruton, Paul J. Pigram
Summary: The self-organizing map with relational perspective mapping (SOM-RPM) is an unsupervised machine learning method used for visualizing and interpreting high-dimensional hyperspectral data. In this study, SOM-RPM was applied to stitched ToF-SIMS datasets to provide a direct comparison in both 2D and 3D. The quantitative assessment of annealing-induced chemical breakdown trends was conducted on spin-coated polyaniline (PANI) films, revealing differences in peak intensity ratios.
ANALYTICAL CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Xiliang Yan, Tongtao Yue, David A. A. Winkler, Yongguang Yin, Hao Zhu, Guibin Jiang, Bing Yan
Summary: Decades of nanotoxicology research have generated extensive and diverse data sets. However, data is not equal to information. This review discusses the role of artificial intelligence (AI) and molecular simulation in transforming nanotoxicity data into critical information, by constructing quantitative nanostructure-toxicity relationships and elucidating toxicity-related molecular mechanisms. Several obstacles must be overcome for AI and molecular simulation to have their full impact, including the lack of high-quality nanomaterials, standardized nanotoxicity data, model-friendly databases, specific and universal nanodescriptors, and realistic simulation of nanomaterials. The review also provides a comprehensive summary of current capability gaps and tools required to fill these gaps, as well as a perspective on future trends and challenges.
Article
Biochemistry & Molecular Biology
Sakshi Piplani, Puneet Singh, Nikolai Petrovsky, David A. A. Winkler
Summary: Drugs targeting novel targets are necessary for treating COVID-19 patients due to the rapid mutation of SARS-CoV-2. In silico simulations can quickly identify existing drugs with known safety profiles that can be repurposed for COVID-19 treatment. This study provides new insights into the SARS-CoV-2 spike protein and its potential regulation by endogenous hormones and drugs.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
See Yoong Wong, Andrew L. Hook, Wil Gardner, Chien-Yi Chang, Ying Mei, Martyn C. Davies, Paul Williams, Morgan R. Alexander, Davide Ballabio, Benjamin W. Muir, David A. Winkler, Paul J. Pigram
Summary: Biofilm formation is a major problem in hospitals, and researching biofilm-resistant materials is critical. Polymer microarrays can efficiently discover new biofilm-resistant polymers. This study investigates bacterial attachment and surface chemistry on a polymer microarray to better understand Pseudomonas aeruginosa biofilm formation. Analyzing the data using linear multivariate analysis and a nonlinear self-organizing map reveals fragment ions associated with bacterial biofilm formation. Considering these insights, a second analysis is conducted that explicitly considers interactions between key fragments. This improved model provides chemical insights for designing materials that prevent pathogen attachment.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Materials Science, Coatings & Films
Wil Gardner, David A. Winkler, David L. J. Alexander, Davide Ballabio, Benjamin W. Muir, Paul J. Pigram
Summary: In this study, two different ToF-SIMS imaging datasets were used to evaluate the impact of data preprocessing methods and SOM hyperparameters on the performance of SOM. It was found that preprocessing is generally more important than hyperparameter selection, and there are complex interactions between different parameters. The results of this study are important for understanding the effects of data processing on hyperspectral imaging data.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2023)
Article
Chemistry, Multidisciplinary
Alexander Corletto, Marco Fronzi, Alexis Krywula Joannidis, Peter C. Sherrell, Michael J. Ford, David A. Winkler, Joseph G. Shapter, James Bullock, Amanda V. Ellis
Summary: A new model is proposed to explain how the electrostatics and strain at the MoS2/metal interface influence the monolayer-selectivity of MME. The study demonstrates the significance of electrostatics in nanomaterial van der Waals interactions.
ADVANCED MATERIALS INTERFACES
(2023)
Editorial Material
Pharmacology & Pharmacy
David Alan Winkler
PHARMACEUTICAL SCIENCES
(2023)
Proceedings Paper
Computer Science, Artificial Intelligence
Aayush Kumar, Jimiama M. Mase, Divish Rengasamy, Benjamin Rothwell, Mercedes Torres Torres, David A. Winkler, Grazziela P. Figueredo
Summary: This paper presents an open-source Python toolbox called Ensemble Feature Importance (EFI) which provides robust and accurate feature importance quantification and reliable interpretation for prediction problems using fuzzy sets. EFI addresses uncertainties in feature importance quantification due to diverse machine learning algorithms and calculation methods, and it merges results from multiple models using decision fusion techniques.
MACHINE LEARNING, OPTIMIZATION, AND DATA SCIENCE, LOD 2022, PT II
(2023)
Article
Chemistry, Multidisciplinary
Xuying Li, Haoxin Mai, Junlin Lu, Xiaoming Wen, Tu C. Le, Salvy P. Russo, David A. Winkler, Dehong Chen, Rachel A. Caruso
Summary: This study used a combination of machine learning models and theoretical calculations to efficiently screen substitution elements that enhanced the photoactivity of Cs2AgBiBr6 perovskites. The results showed that d10-configured Zn2+ significantly boosted the photocatalytic activity. Experimental verification confirmed a 13-fold increase in toluene conversion compared to the unsubstituted counterpart. This research exemplifies the application of computational modeling in photocatalyst design and elucidating structure-property relationships.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
David A. Winkler
Summary: The application of machine learning in predicting properties of molecules and materials has exponentially increased in the past few decades, learning complex relationships and being widely used in various fields like biochemistry and materials science.
AUSTRALIAN JOURNAL OF CHEMISTRY
(2022)